GENERAL INFO

Title: 000081102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -770.155277668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0268 1.8703 -1.3929 3.0896

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8872 -109.5932 -95.1677 -1.7280 -10.9497 -2.2975

JOB |

Energies

Energy Value Units
SCF Done: -770.155244160 Eh
Zero-point correction 0.309686 Eh
Thermal correction to Energy 0.327823 Eh
Thermal correction to Enthalpy 0.328767 Eh
Thermal correction to Gibbs Free Energy 0.259000 Eh
Sum of electronic and zero-point Energies -769.845558 Eh
Sum of electronic and thermal Energies -769.827422 Eh
Sum of electronic and thermal Enthalpies -769.826477 Eh
Sum of electronic and thermal Free Energies -769.896244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0514 -1.7298 -1.5309 3.0893

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8095 -110.0811 -95.3248 -2.5388 10.7743 0.7976

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