GENERAL INFO

Title: 000099398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1123.41054764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1101 -3.1782 3.6265 4.8233

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9158 -139.0791 -146.0408 -1.9614 2.7758 10.9010

JOB |

Energies

Energy Value Units
SCF Done: -1123.41042692 Eh
Zero-point correction 0.515531 Eh
Thermal correction to Energy 0.541881 Eh
Thermal correction to Enthalpy 0.542825 Eh
Thermal correction to Gibbs Free Energy 0.454471 Eh
Sum of electronic and zero-point Energies -1122.894896 Eh
Sum of electronic and thermal Energies -1122.868546 Eh
Sum of electronic and thermal Enthalpies -1122.867602 Eh
Sum of electronic and thermal Free Energies -1122.955956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0933 2.9300 -3.6719 4.8232

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7577 -138.9372 -146.2771 -1.6660 1.3854 11.0725

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