GENERAL INFO

Title: 000147811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80618
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: -770.119486606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7969 4.1047 2.8577 5.0646

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6089 -104.2433 -105.5139 0.5666 1.7461 0.6702

JOB |

Energies

Energy Value Units
SCF Done: -770.119484492 Eh
Zero-point correction 0.309224 Eh
Thermal correction to Energy 0.326558 Eh
Thermal correction to Enthalpy 0.327502 Eh
Thermal correction to Gibbs Free Energy 0.266333 Eh
Sum of electronic and zero-point Energies -769.810261 Eh
Sum of electronic and thermal Energies -769.792927 Eh
Sum of electronic and thermal Enthalpies -769.791983 Eh
Sum of electronic and thermal Free Energies -769.853152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8271 4.1118 -2.8388 5.0646

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6439 -104.3780 -105.2777 -0.6336 1.7726 -0.7858

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