GENERAL INFO

Title: 000070500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 O 3 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: -802.690888072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4500 -1.0031 0.0736 1.1018

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5065 -68.9858 -71.6987 -4.3210 2.5724 3.2751

JOB |

Energies

Energy Value Units
SCF Done: -802.690899398 Eh
Zero-point correction 0.187654 Eh
Thermal correction to Energy 0.199950 Eh
Thermal correction to Enthalpy 0.200894 Eh
Thermal correction to Gibbs Free Energy 0.148998 Eh
Sum of electronic and zero-point Energies -802.503246 Eh
Sum of electronic and thermal Energies -802.490950 Eh
Sum of electronic and thermal Enthalpies -802.490005 Eh
Sum of electronic and thermal Free Energies -802.541901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3693 0.7369 0.7304 1.1013

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5804 -66.5839 -74.9361 -1.8550 -2.3691 0.3645

Report data Creative Commons License
This HTML file Creative Commons License