GENERAL INFO

Title: 000177024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -916.859163993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0371 -3.8651 -0.3761 3.8835

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2112 -90.4765 -80.8040 -9.0957 -1.1918 -2.6217

JOB |

Energies

Energy Value Units
SCF Done: -916.859175710 Eh
Zero-point correction 0.203695 Eh
Thermal correction to Energy 0.217551 Eh
Thermal correction to Enthalpy 0.218496 Eh
Thermal correction to Gibbs Free Energy 0.161046 Eh
Sum of electronic and zero-point Energies -916.655481 Eh
Sum of electronic and thermal Energies -916.641624 Eh
Sum of electronic and thermal Enthalpies -916.640680 Eh
Sum of electronic and thermal Free Energies -916.698130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0044 -3.8584 -0.4402 3.8834

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0113 -90.3705 -80.9346 -7.7356 -1.0104 -2.9187

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