GENERAL INFO

Title: 000116076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 O 3 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: -1383.08705130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5334 -1.8605 -0.3987 3.1683

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5234 -150.9003 -159.1022 0.2222 7.7446 -0.5991

JOB |

Energies

Energy Value Units
SCF Done: -1383.08691211 Eh
Zero-point correction 0.451241 Eh
Thermal correction to Energy 0.477589 Eh
Thermal correction to Enthalpy 0.478533 Eh
Thermal correction to Gibbs Free Energy 0.389333 Eh
Sum of electronic and zero-point Energies -1382.635671 Eh
Sum of electronic and thermal Energies -1382.609323 Eh
Sum of electronic and thermal Enthalpies -1382.608379 Eh
Sum of electronic and thermal Free Energies -1382.697579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6782 -1.6379 0.4286 3.1685

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8963 -151.0024 -158.5614 -0.0914 7.8667 -0.6091

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