GENERAL INFO

Title: 000077967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 O 4 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: -1108.56868875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2057 1.2609 0.1705 1.7529

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9845 -100.4187 -111.0450 3.2178 -0.6849 -1.4031

JOB |

Energies

Energy Value Units
SCF Done: -1108.56871258 Eh
Zero-point correction 0.272460 Eh
Thermal correction to Energy 0.289736 Eh
Thermal correction to Enthalpy 0.290680 Eh
Thermal correction to Gibbs Free Energy 0.223930 Eh
Sum of electronic and zero-point Energies -1108.296252 Eh
Sum of electronic and thermal Energies -1108.278977 Eh
Sum of electronic and thermal Enthalpies -1108.278033 Eh
Sum of electronic and thermal Free Energies -1108.344782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2430 -1.1988 -0.2936 1.7517

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5793 -99.7933 -111.0801 -3.2673 -1.1468 0.9573

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