GENERAL INFO

Title: 000177771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 1 O 4 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: -1008.04841343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9618 -0.4669 -0.0935 1.0732

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4888 -84.6767 -94.4040 10.2581 -6.4109 0.3698

JOB |

Energies

Energy Value Units
SCF Done: -1008.04846168 Eh
Zero-point correction 0.196567 Eh
Thermal correction to Energy 0.212079 Eh
Thermal correction to Enthalpy 0.213024 Eh
Thermal correction to Gibbs Free Energy 0.153694 Eh
Sum of electronic and zero-point Energies -1007.851895 Eh
Sum of electronic and thermal Energies -1007.836382 Eh
Sum of electronic and thermal Enthalpies -1007.835438 Eh
Sum of electronic and thermal Free Energies -1007.894768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9224 0.5483 0.0166 1.0732

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1928 -85.9871 -94.6888 -9.1220 7.4421 0.0295

Report data Creative Commons License
This HTML file Creative Commons License