GENERAL INFO

Title: Chromafenozide_CONF13_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344633
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C24H30N2O3
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: -1268.22649065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0337 -0.5513 -2.4263 6.5266

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2523 -164.2996 -174.4870 2.3914 -10.2092 2.5860

JOB |

Energies

Energy Value Units
SCF Done: -1268.22649065 Eh
Zero-point correction 0.497406 Eh
Thermal correction to Energy 0.525733 Eh
Thermal correction to Enthalpy 0.526677 Eh
Thermal correction to Gibbs Free Energy 0.437102 Eh
Sum of electronic and zero-point Energies -1267.729085 Eh
Sum of electronic and thermal Energies -1267.700758 Eh
Sum of electronic and thermal Enthalpies -1267.699813 Eh
Sum of electronic and thermal Free Energies -1267.789389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0337 -0.5513 -2.4263 6.5266

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2523 -164.2996 -174.4870 2.3914 -10.2092 2.5860

JOB |

Energies

Energy Value Units
SCF Done: -1268.22649065 Eh

Energy Value Units
HF -1268.2264906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0337 -0.5513 -2.4263 6.5266

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2523 -164.2996 -174.4870 2.3914 -10.2092 2.5860

JOB |

Energies

Energy Value Units
SCF Done: -1268.22649065 Eh

Energy Value Units
HF -1268.2264906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0337 -0.5513 -2.4263 6.5266

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2523 -164.2996 -174.4870 2.3914 -10.2092 2.5860

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1268.31163917 Eh

Energy Value Units
HF -1268.3116392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9676 -0.4779 -2.4278 6.4603

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0779 -164.3296 -174.1256 2.2697 -9.7809 2.6080

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