GENERAL INFO

Title: Isocycloseram_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348497
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C23H19Cl2F4N3O4
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2673.33431199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3602 -0.7084 1.3939 4.6320

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.9669 -235.2592 -224.6985 -12.6414 10.5342 -7.2177

JOB |

Energies

Energy Value Units
SCF Done: -2673.33431199 Eh
Zero-point correction 0.395437 Eh
Thermal correction to Energy 0.428869 Eh
Thermal correction to Enthalpy 0.429813 Eh
Thermal correction to Gibbs Free Energy 0.323662 Eh
Sum of electronic and zero-point Energies -2672.938875 Eh
Sum of electronic and thermal Energies -2672.905443 Eh
Sum of electronic and thermal Enthalpies -2672.904499 Eh
Sum of electronic and thermal Free Energies -2673.010650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3602 -0.7084 1.3939 4.6320

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.9669 -235.2592 -224.6985 -12.6414 10.5342 -7.2177

JOB |

Energies

Energy Value Units
SCF Done: -2673.33431199 Eh

Energy Value Units
HF -2673.334312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3602 -0.7084 1.3939 4.6320

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.9669 -235.2592 -224.6985 -12.6414 10.5342 -7.2177

JOB |

Energies

Energy Value Units
SCF Done: -2673.33431199 Eh

Energy Value Units
HF -2673.334312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3602 -0.7084 1.3939 4.6320

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.9669 -235.2592 -224.6985 -12.6414 10.5342 -7.2177

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -2673.46417378 Eh

Energy Value Units
HF -2673.4641738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2158 -0.7167 1.2879 4.4660

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.2632 -234.0061 -223.7169 -11.9696 10.2838 -6.5933

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