GENERAL INFO

Title: 000150607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99841
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: -770.129368583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4426 -1.3535 -2.4411 3.7090

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4093 -95.8152 -105.6259 8.6302 12.4380 -2.7990

JOB |

Energies

Energy Value Units
SCF Done: -770.129298305 Eh
Zero-point correction 0.312546 Eh
Thermal correction to Energy 0.329413 Eh
Thermal correction to Enthalpy 0.330357 Eh
Thermal correction to Gibbs Free Energy 0.265072 Eh
Sum of electronic and zero-point Energies -769.816752 Eh
Sum of electronic and thermal Energies -769.799886 Eh
Sum of electronic and thermal Enthalpies -769.798942 Eh
Sum of electronic and thermal Free Energies -769.864226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3826 1.8049 2.1957 3.7089

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0906 -97.5478 -104.7055 -10.9098 -10.7402 -4.2929

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