GENERAL INFO

Title: 000099400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63546
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: -967.597736817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0092 0.0339 4.2221 4.2223

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2697 -107.0377 -118.7262 -0.4152 0.2005 -2.2735

JOB |

Energies

Energy Value Units
SCF Done: -967.597743293 Eh
Zero-point correction 0.422814 Eh
Thermal correction to Energy 0.446087 Eh
Thermal correction to Enthalpy 0.447031 Eh
Thermal correction to Gibbs Free Energy 0.366136 Eh
Sum of electronic and zero-point Energies -967.174929 Eh
Sum of electronic and thermal Energies -967.151656 Eh
Sum of electronic and thermal Enthalpies -967.150712 Eh
Sum of electronic and thermal Free Energies -967.231608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0436 -0.0433 -4.2218 4.2223

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2940 -107.0212 -118.9558 0.4247 -0.0511 -2.2694

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