GENERAL INFO

Title: 000062494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 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: -1422.34987617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4329 0.5656 0.1536 0.7286

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0200 -153.6760 -165.1079 -3.5261 -5.8021 -6.5053

JOB |

Energies

Energy Value Units
SCF Done: -1422.34986796 Eh
Zero-point correction 0.478025 Eh
Thermal correction to Energy 0.506398 Eh
Thermal correction to Enthalpy 0.507343 Eh
Thermal correction to Gibbs Free Energy 0.411740 Eh
Sum of electronic and zero-point Energies -1421.871842 Eh
Sum of electronic and thermal Energies -1421.843470 Eh
Sum of electronic and thermal Enthalpies -1421.842525 Eh
Sum of electronic and thermal Free Energies -1421.938128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4706 0.3922 -0.3964 0.7297

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4510 -150.7100 -167.7957 0.0621 -6.8018 -1.6832

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