GENERAL INFO

Title: 000121857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 16 N 2 O 4
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: -1294.68883654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.8662 1.4273 1.6041 15.0204

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6270 -180.7605 -164.1893 -48.1189 4.8045 -0.7867

JOB |

Energies

Energy Value Units
SCF Done: -1294.68879066 Eh
Zero-point correction 0.330947 Eh
Thermal correction to Energy 0.355527 Eh
Thermal correction to Enthalpy 0.356471 Eh
Thermal correction to Gibbs Free Energy 0.272389 Eh
Sum of electronic and zero-point Energies -1294.357844 Eh
Sum of electronic and thermal Energies -1294.333264 Eh
Sum of electronic and thermal Enthalpies -1294.332320 Eh
Sum of electronic and thermal Free Energies -1294.416402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.7297 2.2707 1.8688 15.0204

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4068 -186.6144 -164.4555 -46.4370 1.3379 -2.3235

Report data Creative Commons License
This HTML file Creative Commons License