GENERAL INFO

Title: 000137472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 35 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: -1046.09876697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2773 2.8597 3.8419 4.7974

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0437 -128.1436 -127.9434 21.3423 29.5903 -6.7989

JOB |

Energies

Energy Value Units
SCF Done: -1046.09873115 Eh
Zero-point correction 0.477560 Eh
Thermal correction to Energy 0.502995 Eh
Thermal correction to Enthalpy 0.503939 Eh
Thermal correction to Gibbs Free Energy 0.417681 Eh
Sum of electronic and zero-point Energies -1045.621171 Eh
Sum of electronic and thermal Energies -1045.595736 Eh
Sum of electronic and thermal Enthalpies -1045.594792 Eh
Sum of electronic and thermal Free Energies -1045.681050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2704 3.2006 3.5634 4.7974

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7279 -129.1207 -127.0264 22.7503 26.1802 -6.6579

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