GENERAL INFO

Title: 000076006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: -995.357978805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3591 0.2950 1.5450 2.0788

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0007 -90.3935 -92.0116 -0.8747 -0.7270 -4.8191

JOB |

Energies

Energy Value Units
SCF Done: -995.357915222 Eh
Zero-point correction 0.259433 Eh
Thermal correction to Energy 0.276441 Eh
Thermal correction to Enthalpy 0.277385 Eh
Thermal correction to Gibbs Free Energy 0.211011 Eh
Sum of electronic and zero-point Energies -995.098482 Eh
Sum of electronic and thermal Energies -995.081475 Eh
Sum of electronic and thermal Enthalpies -995.080530 Eh
Sum of electronic and thermal Free Energies -995.146904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1641 0.3313 -1.6905 2.0791

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8893 -87.7509 -94.0168 1.4056 -1.9418 3.4390

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