GENERAL INFO

Title: 000013380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 31 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: -967.597135119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3060 2.9298 -3.7774 4.7902

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1562 -114.9408 -114.7086 -18.3038 24.6566 5.9937

JOB |

Energies

Energy Value Units
SCF Done: -967.596962780 Eh
Zero-point correction 0.421513 Eh
Thermal correction to Energy 0.444281 Eh
Thermal correction to Enthalpy 0.445225 Eh
Thermal correction to Gibbs Free Energy 0.365006 Eh
Sum of electronic and zero-point Energies -967.175450 Eh
Sum of electronic and thermal Energies -967.152682 Eh
Sum of electronic and thermal Enthalpies -967.151738 Eh
Sum of electronic and thermal Free Energies -967.231957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2882 -2.4469 -4.1080 4.7902

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7206 -113.4613 -116.4048 -14.2647 -25.2318 -5.8910

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