GENERAL INFO

Title: 000267178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O3
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: -768.947803429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5237 -1.6589 -0.6336 3.0858

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4534 -84.2584 -101.6163 -8.4873 -3.9473 6.4974

JOB |

Energies

Energy Value Units
SCF Done: -768.947817389 Eh
Zero-point correction 0.287193 Eh
Thermal correction to Energy 0.305445 Eh
Thermal correction to Enthalpy 0.306389 Eh
Thermal correction to Gibbs Free Energy 0.239185 Eh
Sum of electronic and zero-point Energies -768.660624 Eh
Sum of electronic and thermal Energies -768.642373 Eh
Sum of electronic and thermal Enthalpies -768.641428 Eh
Sum of electronic and thermal Free Energies -768.708633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5082 1.6375 -0.7416 3.0859

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2658 -84.3231 -101.1252 -8.2830 3.7417 -7.0726

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