GENERAL INFO

Title: 000281225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H16NO3P
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: -859.162798120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1809 -5.3620 1.4316 5.5528

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1048 -79.7683 -81.0578 8.6836 0.9276 5.1034

JOB |

Energies

Energy Value Units
SCF Done: -859.162814808 Eh
Zero-point correction 0.224161 Eh
Thermal correction to Energy 0.238996 Eh
Thermal correction to Enthalpy 0.239941 Eh
Thermal correction to Gibbs Free Energy 0.182708 Eh
Sum of electronic and zero-point Energies -858.938654 Eh
Sum of electronic and thermal Energies -858.923818 Eh
Sum of electronic and thermal Enthalpies -858.922874 Eh
Sum of electronic and thermal Free Energies -858.980107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0236 -5.2720 -1.4111 5.5528

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1533 -79.6561 -80.8040 -7.5599 2.3770 -5.2940

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