GENERAL INFO

Title: 000178891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 N 2 O 5
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: -1178.45519272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1589 3.6503 1.6279 7.3422

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4223 -129.5465 -139.5635 2.2916 2.6771 7.5062

JOB |

Energies

Energy Value Units
SCF Done: -1178.45520047 Eh
Zero-point correction 0.285633 Eh
Thermal correction to Energy 0.307671 Eh
Thermal correction to Enthalpy 0.308615 Eh
Thermal correction to Gibbs Free Energy 0.232040 Eh
Sum of electronic and zero-point Energies -1178.169568 Eh
Sum of electronic and thermal Energies -1178.147530 Eh
Sum of electronic and thermal Enthalpies -1178.146586 Eh
Sum of electronic and thermal Free Energies -1178.223161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0395 4.0417 -1.0442 7.3418

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5511 -126.7349 -141.8741 -2.6868 1.9254 -5.2913

Report data Creative Commons License
This HTML file Creative Commons License