GENERAL INFO

Title: 000274827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17O2P
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: -882.157520488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1885 -1.6627 0.8082 2.1978

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9068 -83.5112 -92.2524 7.7990 -11.2141 1.5264

JOB |

Energies

Energy Value Units
SCF Done: -882.157531935 Eh
Zero-point correction 0.251049 Eh
Thermal correction to Energy 0.266179 Eh
Thermal correction to Enthalpy 0.267123 Eh
Thermal correction to Gibbs Free Energy 0.207488 Eh
Sum of electronic and zero-point Energies -881.906483 Eh
Sum of electronic and thermal Energies -881.891353 Eh
Sum of electronic and thermal Enthalpies -881.890409 Eh
Sum of electronic and thermal Free Energies -881.950044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2792 -1.7854 0.0856 2.1980

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3956 -84.9648 -88.5558 -12.3934 -6.8549 -3.3754

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