GENERAL INFO

Title: 000142455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 31 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: -1309.16153417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4912 -0.7831 -2.9250 3.3752

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3932 -150.0731 -154.0604 -6.0038 -10.0780 2.1007

JOB |

Energies

Energy Value Units
SCF Done: -1309.16154350 Eh
Zero-point correction 0.474481 Eh
Thermal correction to Energy 0.499346 Eh
Thermal correction to Enthalpy 0.500291 Eh
Thermal correction to Gibbs Free Energy 0.418116 Eh
Sum of electronic and zero-point Energies -1308.687062 Eh
Sum of electronic and thermal Energies -1308.662197 Eh
Sum of electronic and thermal Enthalpies -1308.661253 Eh
Sum of electronic and thermal Free Energies -1308.743428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3644 -0.8991 2.9533 3.3752

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8321 -149.8187 -155.5161 6.6078 -9.7569 -1.6324

Report data Creative Commons License
This HTML file Creative Commons License