GENERAL INFO

Title: 000078477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 1 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: -857.748537908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9526 -0.0864 1.3359 2.3674

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5373 -71.4941 -86.5732 0.0402 5.0203 0.5637

JOB |

Energies

Energy Value Units
SCF Done: -857.748529775 Eh
Zero-point correction 0.188181 Eh
Thermal correction to Energy 0.201793 Eh
Thermal correction to Enthalpy 0.202737 Eh
Thermal correction to Gibbs Free Energy 0.147240 Eh
Sum of electronic and zero-point Energies -857.560349 Eh
Sum of electronic and thermal Energies -857.546737 Eh
Sum of electronic and thermal Enthalpies -857.545792 Eh
Sum of electronic and thermal Free Energies -857.601290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9479 -0.0172 -1.3455 2.3675

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4123 -71.4761 -86.5865 0.0406 4.4654 0.0195

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