GENERAL INFO

Title: 000240275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H21O4P
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: -996.765142784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3065 0.7213 -2.7980 2.9057

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8027 -89.7891 -99.9067 0.7866 -4.4545 2.9174

JOB |

Energies

Energy Value Units
SCF Done: -996.765135903 Eh
Zero-point correction 0.295106 Eh
Thermal correction to Energy 0.314781 Eh
Thermal correction to Enthalpy 0.315725 Eh
Thermal correction to Gibbs Free Energy 0.243132 Eh
Sum of electronic and zero-point Energies -996.470030 Eh
Sum of electronic and thermal Energies -996.450355 Eh
Sum of electronic and thermal Enthalpies -996.449411 Eh
Sum of electronic and thermal Free Energies -996.522004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2214 -0.5270 -2.8490 2.9058

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5265 -89.3252 -101.0739 0.3572 4.0179 -1.9898

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