GENERAL INFO

Title: 000086624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 O 4
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: -845.358076935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.1676 -0.0001 0.1676

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3075 -96.2196 -109.3339 0.0016 9.8847 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -845.357920015 Eh
Zero-point correction 0.320886 Eh
Thermal correction to Energy 0.336891 Eh
Thermal correction to Enthalpy 0.337835 Eh
Thermal correction to Gibbs Free Energy 0.276705 Eh
Sum of electronic and zero-point Energies -845.037034 Eh
Sum of electronic and thermal Energies -845.021029 Eh
Sum of electronic and thermal Enthalpies -845.020085 Eh
Sum of electronic and thermal Free Energies -845.081215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.1675 -0.0001 0.1675

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6793 -96.1990 -109.9637 0.0003 10.2089 0.0000

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