GENERAL INFO

Title: 000229054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H31O5P
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: -1306.22193973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1102 2.7740 1.5829 4.4580

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5082 -147.5996 -132.6407 13.3897 7.6567 -7.9943

JOB |

Energies

Energy Value Units
SCF Done: -1306.22170980 Eh
Zero-point correction 0.442956 Eh
Thermal correction to Energy 0.469787 Eh
Thermal correction to Enthalpy 0.470731 Eh
Thermal correction to Gibbs Free Energy 0.381664 Eh
Sum of electronic and zero-point Energies -1305.778754 Eh
Sum of electronic and thermal Energies -1305.751923 Eh
Sum of electronic and thermal Enthalpies -1305.750978 Eh
Sum of electronic and thermal Free Energies -1305.840046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0288 2.0797 2.5253 4.4583

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1998 -143.5097 -134.4379 9.8382 12.8524 -9.8355

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