GENERAL INFO

Title: 000122486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -768.947187774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3373 -4.2948 -1.1465 5.0222

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0577 -102.8479 -107.5859 11.7319 7.3132 3.2380

JOB |

Energies

Energy Value Units
SCF Done: -768.947150037 Eh
Zero-point correction 0.288105 Eh
Thermal correction to Energy 0.305311 Eh
Thermal correction to Enthalpy 0.306256 Eh
Thermal correction to Gibbs Free Energy 0.240798 Eh
Sum of electronic and zero-point Energies -768.659045 Eh
Sum of electronic and thermal Energies -768.641839 Eh
Sum of electronic and thermal Enthalpies -768.640894 Eh
Sum of electronic and thermal Free Energies -768.706352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9749 4.4678 1.1661 5.0220

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6430 -104.7157 -107.9727 -11.7204 -7.2523 2.3998

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