GENERAL INFO

Title: 000170774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 N 2 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: -1289.21780986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5457 4.7015 -1.4095 4.9385

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5586 -130.5827 -119.2819 3.6335 -4.9969 4.9474

JOB |

Energies

Energy Value Units
SCF Done: -1289.21780741 Eh
Zero-point correction 0.200013 Eh
Thermal correction to Energy 0.219699 Eh
Thermal correction to Enthalpy 0.220643 Eh
Thermal correction to Gibbs Free Energy 0.147547 Eh
Sum of electronic and zero-point Energies -1289.017794 Eh
Sum of electronic and thermal Energies -1288.998108 Eh
Sum of electronic and thermal Enthalpies -1288.997164 Eh
Sum of electronic and thermal Free Energies -1289.070260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5111 4.7492 1.2540 4.9385

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7994 -132.8509 -118.6103 -4.1481 -1.7875 -4.5256

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