GENERAL INFO

Title: 000003073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 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: -843.150608201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3506 0.6019 -1.6154 1.7592

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8829 -73.7789 -79.5878 -1.2744 1.9130 9.0824

JOB |

Energies

Energy Value Units
SCF Done: -843.150547065 Eh
Zero-point correction 0.234694 Eh
Thermal correction to Energy 0.250575 Eh
Thermal correction to Enthalpy 0.251519 Eh
Thermal correction to Gibbs Free Energy 0.189024 Eh
Sum of electronic and zero-point Energies -842.915853 Eh
Sum of electronic and thermal Energies -842.899972 Eh
Sum of electronic and thermal Enthalpies -842.899028 Eh
Sum of electronic and thermal Free Energies -842.961523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1500 -1.0595 -1.3967 1.7595

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5793 -68.9100 -83.5584 0.3300 0.4052 -5.9265

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