GENERAL INFO

Title: 000264994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16NO4P
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: -1048.44743762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8067 2.0861 -3.5535 4.1988

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5752 -94.0587 -100.2235 -1.4128 -6.7221 0.3388

JOB |

Energies

Energy Value Units
SCF Done: -1048.44749496 Eh
Zero-point correction 0.246424 Eh
Thermal correction to Energy 0.264446 Eh
Thermal correction to Enthalpy 0.265390 Eh
Thermal correction to Gibbs Free Energy 0.196223 Eh
Sum of electronic and zero-point Energies -1048.201071 Eh
Sum of electronic and thermal Energies -1048.183049 Eh
Sum of electronic and thermal Enthalpies -1048.182105 Eh
Sum of electronic and thermal Free Energies -1048.251272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2536 2.5106 -3.1233 4.1987

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9341 -94.5362 -100.8946 1.1023 -6.0330 0.7348

Report data Creative Commons License
This HTML file Creative Commons License