GENERAL INFO

Title: 000096659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 N 1 O 4 P 1
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: -1389.70529030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7214 1.7198 -3.6549 9.6114

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0435 -130.8863 -140.9710 -9.0875 -1.7595 3.1676

JOB |

Energies

Energy Value Units
SCF Done: -1389.70520251 Eh
Zero-point correction 0.277516 Eh
Thermal correction to Energy 0.298592 Eh
Thermal correction to Enthalpy 0.299536 Eh
Thermal correction to Gibbs Free Energy 0.222936 Eh
Sum of electronic and zero-point Energies -1389.427686 Eh
Sum of electronic and thermal Energies -1389.406611 Eh
Sum of electronic and thermal Enthalpies -1389.405667 Eh
Sum of electronic and thermal Free Energies -1389.482267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6830 2.0294 -3.5863 9.6111

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3090 -131.5178 -140.0529 -9.2721 -2.5684 3.7991

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