GENERAL INFO

Title: 000097031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 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: -807.250682098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0066 2.6305 -1.2151 2.8976

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5798 -77.5361 -83.0428 -0.0582 -0.0323 6.5775

JOB |

Energies

Energy Value Units
SCF Done: -807.250646572 Eh
Zero-point correction 0.259367 Eh
Thermal correction to Energy 0.275652 Eh
Thermal correction to Enthalpy 0.276596 Eh
Thermal correction to Gibbs Free Energy 0.212550 Eh
Sum of electronic and zero-point Energies -806.991279 Eh
Sum of electronic and thermal Energies -806.974995 Eh
Sum of electronic and thermal Enthalpies -806.974051 Eh
Sum of electronic and thermal Free Energies -807.038097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -2.4405 1.5619 2.8976

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5799 -75.8245 -84.7741 -0.0069 0.0491 5.6248

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