GENERAL INFO

Title: 000029998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 O 4 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: -996.774534485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6561 0.0107 -2.3465 2.8721

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7410 -78.2936 -105.5274 -0.0778 5.7650 0.0176

JOB |

Energies

Energy Value Units
SCF Done: -996.774529216 Eh
Zero-point correction 0.295461 Eh
Thermal correction to Energy 0.314654 Eh
Thermal correction to Enthalpy 0.315599 Eh
Thermal correction to Gibbs Free Energy 0.243451 Eh
Sum of electronic and zero-point Energies -996.479068 Eh
Sum of electronic and thermal Energies -996.459875 Eh
Sum of electronic and thermal Enthalpies -996.458931 Eh
Sum of electronic and thermal Free Energies -996.531079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6354 -0.0041 -2.3609 2.8721

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7087 -78.2932 -105.4144 0.0499 5.6090 -0.0215

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