GENERAL INFO

Title: 000160898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -956.106059472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0127 1.5106 4.1918 4.5693

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9225 -90.5902 -93.9660 2.7635 -9.0060 -0.7934

JOB |

Energies

Energy Value Units
SCF Done: -956.106073562 Eh
Zero-point correction 0.231978 Eh
Thermal correction to Energy 0.248033 Eh
Thermal correction to Enthalpy 0.248977 Eh
Thermal correction to Gibbs Free Energy 0.186356 Eh
Sum of electronic and zero-point Energies -955.874096 Eh
Sum of electronic and thermal Energies -955.858041 Eh
Sum of electronic and thermal Enthalpies -955.857097 Eh
Sum of electronic and thermal Free Energies -955.919718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0309 2.5194 3.6699 4.5693

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3332 -91.2504 -93.0456 1.0928 -8.2016 -1.2855

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