GENERAL INFO

Title: 000170555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 21 N 2 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1147.30096221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6428 5.6725 -0.1435 5.9074

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2460 -124.1425 -151.0076 -3.2226 0.7068 -0.2853

JOB |

Energies

Energy Value Units
SCF Done: -1147.30096873 Eh
Zero-point correction 0.382914 Eh
Thermal correction to Energy 0.406718 Eh
Thermal correction to Enthalpy 0.407662 Eh
Thermal correction to Gibbs Free Energy 0.326832 Eh
Sum of electronic and zero-point Energies -1146.918055 Eh
Sum of electronic and thermal Energies -1146.894251 Eh
Sum of electronic and thermal Enthalpies -1146.893306 Eh
Sum of electronic and thermal Free Energies -1146.974137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1164 -5.5264 -0.3025 5.6461

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5607 -124.4791 -150.9839 -3.0193 -0.2399 0.8779

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