GENERAL INFO

Title: 000282780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H22N2O2
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: -1148.11862169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8834 3.7430 -3.6283 5.5427

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0515 -156.7316 -144.3331 -10.1157 -4.0005 14.6185

JOB |

Energies

Energy Value Units
SCF Done: -1148.11857601 Eh
Zero-point correction 0.394648 Eh
Thermal correction to Energy 0.417586 Eh
Thermal correction to Enthalpy 0.418530 Eh
Thermal correction to Gibbs Free Energy 0.341443 Eh
Sum of electronic and zero-point Energies -1147.723928 Eh
Sum of electronic and thermal Energies -1147.700990 Eh
Sum of electronic and thermal Enthalpies -1147.700046 Eh
Sum of electronic and thermal Free Energies -1147.777133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5728 -4.5839 -2.6907 5.5431

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3861 -163.2149 -138.9865 -8.4520 7.2019 -9.6064

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