GENERAL INFO

Title: Cyenopyrafen_CONF51_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347851
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C24H31N3O2
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: -1248.32177792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2446 5.2664 1.7668 6.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5225 -188.4373 -174.6600 8.9084 6.6827 1.2380

JOB |

Energies

Energy Value Units
SCF Done: -1248.32177792 Eh
Zero-point correction 0.504525 Eh
Thermal correction to Energy 0.535938 Eh
Thermal correction to Enthalpy 0.536882 Eh
Thermal correction to Gibbs Free Energy 0.440419 Eh
Sum of electronic and zero-point Energies -1247.817253 Eh
Sum of electronic and thermal Energies -1247.785840 Eh
Sum of electronic and thermal Enthalpies -1247.784896 Eh
Sum of electronic and thermal Free Energies -1247.881359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2446 5.2664 1.7668 6.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5225 -188.4373 -174.6600 8.9084 6.6827 1.2380

JOB |

Energies

Energy Value Units
SCF Done: -1248.32177792 Eh

Energy Value Units
HF -1248.3217779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2446 5.2664 1.7668 6.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5225 -188.4373 -174.6600 8.9084 6.6827 1.2380

JOB |

Energies

Energy Value Units
SCF Done: -1248.32177792 Eh

Energy Value Units
HF -1248.3217779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2446 5.2664 1.7668 6.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5225 -188.4373 -174.6600 8.9084 6.6827 1.2380

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1248.40635878 Eh

Energy Value Units
HF -1248.4063588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2186 5.2613 1.7561 6.4129

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2793 -188.1882 -174.4726 8.8440 6.5245 1.2955

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