GENERAL INFO

Title: 000130399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 O 3
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: -766.547160859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4079 -2.7018 -0.6504 4.3973

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6884 -95.6594 -103.0682 -2.6735 1.9740 -5.9230

JOB |

Energies

Energy Value Units
SCF Done: -766.547129195 Eh
Zero-point correction 0.242772 Eh
Thermal correction to Energy 0.259304 Eh
Thermal correction to Enthalpy 0.260248 Eh
Thermal correction to Gibbs Free Energy 0.198485 Eh
Sum of electronic and zero-point Energies -766.304357 Eh
Sum of electronic and thermal Energies -766.287825 Eh
Sum of electronic and thermal Enthalpies -766.286881 Eh
Sum of electronic and thermal Free Energies -766.348644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4023 2.7141 0.6282 4.3974

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2048 -94.9889 -103.5870 2.4353 -1.1041 -5.4666

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