GENERAL INFO

Title: 000117864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 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: -1188.26411584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5848 2.5259 -0.7729 3.6958

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7238 -128.2169 -117.4487 -13.8395 6.5247 1.9087

JOB |

Energies

Energy Value Units
SCF Done: -1188.26409642 Eh
Zero-point correction 0.346065 Eh
Thermal correction to Energy 0.369131 Eh
Thermal correction to Enthalpy 0.370075 Eh
Thermal correction to Gibbs Free Energy 0.288406 Eh
Sum of electronic and zero-point Energies -1187.918031 Eh
Sum of electronic and thermal Energies -1187.894966 Eh
Sum of electronic and thermal Enthalpies -1187.894022 Eh
Sum of electronic and thermal Free Energies -1187.975691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6103 2.3174 -1.2135 3.6955

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6390 -126.6420 -118.0730 -11.4679 8.2845 3.3188

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