GENERAL INFO

Title: 000099406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 O 1 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: -887.904407771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1524 -1.9794 4.3408 4.7733

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4061 -94.6985 -108.0721 1.2231 -2.4272 4.9848

JOB |

Energies

Energy Value Units
SCF Done: -887.904394002 Eh
Zero-point correction 0.348293 Eh
Thermal correction to Energy 0.366243 Eh
Thermal correction to Enthalpy 0.367187 Eh
Thermal correction to Gibbs Free Energy 0.301049 Eh
Sum of electronic and zero-point Energies -887.556101 Eh
Sum of electronic and thermal Energies -887.538151 Eh
Sum of electronic and thermal Enthalpies -887.537207 Eh
Sum of electronic and thermal Free Energies -887.603345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1594 1.9415 -4.3577 4.7733

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4262 -94.6273 -108.0941 -1.0032 2.0307 4.8689

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