GENERAL INFO

Title: 000099392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 37 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: -1085.35015115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 -0.4035 4.5034 4.5215

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8703 -129.8402 -137.5529 0.4201 -0.7782 11.4040

JOB |

Energies

Energy Value Units
SCF Done: -1085.35008906 Eh
Zero-point correction 0.505635 Eh
Thermal correction to Energy 0.532424 Eh
Thermal correction to Enthalpy 0.533369 Eh
Thermal correction to Gibbs Free Energy 0.443434 Eh
Sum of electronic and zero-point Energies -1084.844454 Eh
Sum of electronic and thermal Energies -1084.817665 Eh
Sum of electronic and thermal Enthalpies -1084.816721 Eh
Sum of electronic and thermal Free Energies -1084.906655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0130 0.0939 -4.5208 4.5218

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8673 -127.4569 -140.1661 -0.3095 -0.7346 -9.9190

Report data Creative Commons License
This HTML file Creative Commons License