GENERAL INFO

Title: 000263351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H17NO
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1091.38705101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8650 5.0898 1.9539 6.6830

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9132 -163.1403 -162.3207 -16.4480 -4.8480 -5.1298

JOB |

Energies

Energy Value Units
SCF Done: -1091.38702084 Eh
Zero-point correction 0.341858 Eh
Thermal correction to Energy 0.362378 Eh
Thermal correction to Enthalpy 0.363322 Eh
Thermal correction to Gibbs Free Energy 0.292102 Eh
Sum of electronic and zero-point Energies -1091.045163 Eh
Sum of electronic and thermal Energies -1091.024643 Eh
Sum of electronic and thermal Enthalpies -1091.023699 Eh
Sum of electronic and thermal Free Energies -1091.094918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6787 5.2140 -1.9854 6.6829

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8151 -164.0472 -162.4284 15.5540 -4.4375 5.4529

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