GENERAL INFO

Title: 000097330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 2 O 2 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: -1065.27247931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1192 -6.6242 1.3014 6.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6061 -112.2850 -99.4037 3.9252 2.4984 1.7018

JOB |

Energies

Energy Value Units
SCF Done: -1065.27242087 Eh
Zero-point correction 0.229590 Eh
Thermal correction to Energy 0.246376 Eh
Thermal correction to Enthalpy 0.247320 Eh
Thermal correction to Gibbs Free Energy 0.184217 Eh
Sum of electronic and zero-point Energies -1065.042831 Eh
Sum of electronic and thermal Energies -1065.026045 Eh
Sum of electronic and thermal Enthalpies -1065.025101 Eh
Sum of electronic and thermal Free Energies -1065.088204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1653 -6.7273 0.4640 6.8432

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6069 -111.3935 -99.2623 3.8847 2.4519 0.1123

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