GENERAL INFO

Title: 000118416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 1 O 3 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: -1008.97513148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7889 -3.8603 3.1204 8.4099

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3233 -96.9517 -92.6306 6.6050 -4.8855 -0.1447

JOB |

Energies

Energy Value Units
SCF Done: -1008.97516818 Eh
Zero-point correction 0.202227 Eh
Thermal correction to Energy 0.218860 Eh
Thermal correction to Enthalpy 0.219804 Eh
Thermal correction to Gibbs Free Energy 0.155997 Eh
Sum of electronic and zero-point Energies -1008.772941 Eh
Sum of electronic and thermal Energies -1008.756308 Eh
Sum of electronic and thermal Enthalpies -1008.755364 Eh
Sum of electronic and thermal Free Energies -1008.819172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7496 4.5771 -2.0539 8.4098

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3106 -93.5491 -95.5336 5.7958 -2.2533 1.2085

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