GENERAL INFO

Title: 000192265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 N 1 O 7 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: -1195.43015193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6542 -4.9168 -1.2335 6.8818

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0774 -103.8242 -104.9915 4.5118 -10.8680 -3.0271

JOB |

Energies

Energy Value Units
SCF Done: -1195.43018757 Eh
Zero-point correction 0.204556 Eh
Thermal correction to Energy 0.220375 Eh
Thermal correction to Enthalpy 0.221319 Eh
Thermal correction to Gibbs Free Energy 0.161936 Eh
Sum of electronic and zero-point Energies -1195.225631 Eh
Sum of electronic and thermal Energies -1195.209812 Eh
Sum of electronic and thermal Enthalpies -1195.208868 Eh
Sum of electronic and thermal Free Energies -1195.268251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4715 5.6660 -1.7899 6.8818

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4544 -97.9557 -103.7161 8.9205 9.1501 5.9782

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