GENERAL INFO

Title: 000099411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 35 O 2 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: -1121.25781843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6586 1.7370 -2.4584 3.0813

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6482 -132.0253 -138.8559 -1.3492 -0.8031 4.2319

JOB |

Energies

Energy Value Units
SCF Done: -1121.25780543 Eh
Zero-point correction 0.482490 Eh
Thermal correction to Energy 0.509857 Eh
Thermal correction to Enthalpy 0.510802 Eh
Thermal correction to Gibbs Free Energy 0.418834 Eh
Sum of electronic and zero-point Energies -1120.775315 Eh
Sum of electronic and thermal Energies -1120.747948 Eh
Sum of electronic and thermal Enthalpies -1120.747004 Eh
Sum of electronic and thermal Free Energies -1120.838971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6707 -1.6632 -2.5057 3.0813

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6631 -131.4819 -139.1300 -1.3671 0.7042 -3.8212

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