GENERAL INFO

Title: 000115789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 1 O 8 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: -1501.16527913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9857 -2.8439 5.8863 8.8636

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1814 -132.4054 -146.6202 -4.8565 23.7085 4.0547

JOB |

Energies

Energy Value Units
SCF Done: -1501.16528352 Eh
Zero-point correction 0.282860 Eh
Thermal correction to Energy 0.308156 Eh
Thermal correction to Enthalpy 0.309101 Eh
Thermal correction to Gibbs Free Energy 0.223309 Eh
Sum of electronic and zero-point Energies -1500.882423 Eh
Sum of electronic and thermal Energies -1500.857127 Eh
Sum of electronic and thermal Enthalpies -1500.856183 Eh
Sum of electronic and thermal Free Energies -1500.941974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1111 5.1801 1.0783 8.8636

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4136 -135.5346 -134.3766 -21.0261 -10.2233 -4.7432

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