GENERAL INFO

Title: 000006539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 27 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: -1039.38929711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6419 -1.5769 -4.1627 4.4974

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0470 -104.9861 -119.6046 -4.7938 1.9724 -7.6432

JOB |

Energies

Energy Value Units
SCF Done: -1039.38924377 Eh
Zero-point correction 0.375656 Eh
Thermal correction to Energy 0.397707 Eh
Thermal correction to Enthalpy 0.398651 Eh
Thermal correction to Gibbs Free Energy 0.320355 Eh
Sum of electronic and zero-point Energies -1039.013588 Eh
Sum of electronic and thermal Energies -1038.991537 Eh
Sum of electronic and thermal Enthalpies -1038.990593 Eh
Sum of electronic and thermal Free Energies -1039.068889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3256 1.8338 -4.0934 4.4972

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6579 -106.9573 -119.8361 1.4103 -5.4324 5.0293

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