GENERAL INFO

Title: 000020339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -840.728201579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7949 0.5539 -2.9868 3.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2027 -68.2373 -82.3266 2.7754 4.7633 0.0993

JOB |

Energies

Energy Value Units
SCF Done: -840.728176941 Eh
Zero-point correction 0.190796 Eh
Thermal correction to Energy 0.204720 Eh
Thermal correction to Enthalpy 0.205664 Eh
Thermal correction to Gibbs Free Energy 0.150683 Eh
Sum of electronic and zero-point Energies -840.537381 Eh
Sum of electronic and thermal Energies -840.523457 Eh
Sum of electronic and thermal Enthalpies -840.522513 Eh
Sum of electronic and thermal Free Energies -840.577494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7809 0.6769 -2.9700 3.5285

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7051 -68.3437 -82.1643 2.5758 4.4369 0.6215

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