GENERAL INFO

Title: 000209684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 O 2 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: -961.828542488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5297 2.9262 -0.4037 3.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3158 -110.1161 -97.8814 9.8725 -2.4267 -3.2124

JOB |

Energies

Energy Value Units
SCF Done: -961.828523241 Eh
Zero-point correction 0.328036 Eh
Thermal correction to Energy 0.347065 Eh
Thermal correction to Enthalpy 0.348009 Eh
Thermal correction to Gibbs Free Energy 0.276269 Eh
Sum of electronic and zero-point Energies -961.500487 Eh
Sum of electronic and thermal Energies -961.481458 Eh
Sum of electronic and thermal Enthalpies -961.480514 Eh
Sum of electronic and thermal Free Energies -961.552254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5868 1.7670 -2.3536 3.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0343 -97.4456 -110.8384 -7.0071 6.6288 3.4627

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