GENERAL INFO

Title: 000082671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 O 4 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: -1418.98279033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5010 -1.1646 0.0616 1.2693

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3233 -153.1911 -155.5505 -3.4788 0.8168 0.7596

JOB |

Energies

Energy Value Units
SCF Done: -1418.98274183 Eh
Zero-point correction 0.423539 Eh
Thermal correction to Energy 0.450171 Eh
Thermal correction to Enthalpy 0.451115 Eh
Thermal correction to Gibbs Free Energy 0.365562 Eh
Sum of electronic and zero-point Energies -1418.559203 Eh
Sum of electronic and thermal Energies -1418.532571 Eh
Sum of electronic and thermal Enthalpies -1418.531626 Eh
Sum of electronic and thermal Free Energies -1418.617180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4900 -1.1695 -0.0466 1.2689

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2950 -153.2653 -155.3433 -3.2533 -0.6832 1.1495

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