GENERAL INFO

Title: 000012696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 O 1 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: -732.073131081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 -4.4881 0.8328 4.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6160 -84.1209 -71.5474 -0.1056 -0.1768 1.9541

JOB |

Energies

Energy Value Units
SCF Done: -732.073063492 Eh
Zero-point correction 0.251887 Eh
Thermal correction to Energy 0.266388 Eh
Thermal correction to Enthalpy 0.267332 Eh
Thermal correction to Gibbs Free Energy 0.212379 Eh
Sum of electronic and zero-point Energies -731.821177 Eh
Sum of electronic and thermal Energies -731.806676 Eh
Sum of electronic and thermal Enthalpies -731.805732 Eh
Sum of electronic and thermal Free Energies -731.860684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0574 4.5274 -0.5815 4.5650

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6174 -84.1397 -71.3344 -0.1412 0.1884 1.0915

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