GENERAL INFO

Title: 000185473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1037.96533659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8442 -0.8297 -2.4555 3.1811

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4483 -105.7761 -114.8231 -2.1459 2.8609 -2.9842

JOB |

Energies

Energy Value Units
SCF Done: -1037.96539627 Eh
Zero-point correction 0.339022 Eh
Thermal correction to Energy 0.359514 Eh
Thermal correction to Enthalpy 0.360458 Eh
Thermal correction to Gibbs Free Energy 0.287390 Eh
Sum of electronic and zero-point Energies -1037.626374 Eh
Sum of electronic and thermal Energies -1037.605882 Eh
Sum of electronic and thermal Enthalpies -1037.604938 Eh
Sum of electronic and thermal Free Energies -1037.678006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0143 1.8518 -2.3796 3.1813

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6542 -102.4374 -114.5853 -1.9649 -0.4114 3.8274

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