GENERAL INFO

Title: 000243340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12NO4P
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: -1198.34602845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3517 -4.5289 -0.1405 4.5447

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9566 -115.5605 -121.0294 -7.3831 -3.7495 -0.1144

JOB |

Energies

Energy Value Units
SCF Done: -1198.34602476 Eh
Zero-point correction 0.225931 Eh
Thermal correction to Energy 0.243397 Eh
Thermal correction to Enthalpy 0.244341 Eh
Thermal correction to Gibbs Free Energy 0.177744 Eh
Sum of electronic and zero-point Energies -1198.120094 Eh
Sum of electronic and thermal Energies -1198.102628 Eh
Sum of electronic and thermal Enthalpies -1198.101684 Eh
Sum of electronic and thermal Free Energies -1198.168281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2500 -4.5377 0.0031 4.5446

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4137 -116.3542 -120.9991 5.0815 -3.5646 0.3111

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