GENERAL INFO

Title: 000099403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63545
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: -967.597725455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0144 -0.0092 -4.2950 4.2951

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1261 -107.0555 -118.0817 -0.0053 -4.0046 -0.2254

JOB |

Energies

Energy Value Units
SCF Done: -967.597727193 Eh
Zero-point correction 0.422869 Eh
Thermal correction to Energy 0.446121 Eh
Thermal correction to Enthalpy 0.447065 Eh
Thermal correction to Gibbs Free Energy 0.366625 Eh
Sum of electronic and zero-point Energies -967.174858 Eh
Sum of electronic and thermal Energies -967.151607 Eh
Sum of electronic and thermal Enthalpies -967.150662 Eh
Sum of electronic and thermal Free Energies -967.231102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0392 -0.0561 -4.2945 4.2950

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0324 -107.0626 -118.6881 -0.0417 -3.6321 -0.3818

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