GENERAL INFO

Title: 000082097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 27 O 2 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: -964.254213337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6731 1.7325 2.4360 3.0641

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5146 -103.5595 -112.7741 1.0378 -0.8337 -2.8686

JOB |

Energies

Energy Value Units
SCF Done: -964.254190052 Eh
Zero-point correction 0.370950 Eh
Thermal correction to Energy 0.392736 Eh
Thermal correction to Enthalpy 0.393680 Eh
Thermal correction to Gibbs Free Energy 0.316029 Eh
Sum of electronic and zero-point Energies -963.883241 Eh
Sum of electronic and thermal Energies -963.861454 Eh
Sum of electronic and thermal Enthalpies -963.860510 Eh
Sum of electronic and thermal Free Energies -963.938161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6812 -1.6202 -2.5098 3.0641

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4746 -103.0818 -113.0792 -0.9932 0.8129 -2.2806

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