GENERAL INFO

Title: 000256499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H29O4P
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: -1382.11210981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0634 1.6124 1.0788 2.2124

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5872 -151.4856 -150.5515 8.7554 -4.4612 1.1200

JOB |

Energies

Energy Value Units
SCF Done: -1382.11211195 Eh
Zero-point correction 0.446471 Eh
Thermal correction to Energy 0.470575 Eh
Thermal correction to Enthalpy 0.471519 Eh
Thermal correction to Gibbs Free Energy 0.394509 Eh
Sum of electronic and zero-point Energies -1381.665641 Eh
Sum of electronic and thermal Energies -1381.641537 Eh
Sum of electronic and thermal Enthalpies -1381.640593 Eh
Sum of electronic and thermal Free Energies -1381.717603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0341 -1.6354 -1.0729 2.2125

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2086 -151.7141 -150.4651 -8.5059 4.4474 0.9099

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