GENERAL INFO

Title: 000240200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O2
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: -693.783209107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3740 -1.4190 -0.5313 2.0454

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3198 -90.0670 -102.2350 3.2629 1.0810 5.2482

JOB |

Energies

Energy Value Units
SCF Done: -693.783237814 Eh
Zero-point correction 0.285177 Eh
Thermal correction to Energy 0.300615 Eh
Thermal correction to Enthalpy 0.301559 Eh
Thermal correction to Gibbs Free Energy 0.241622 Eh
Sum of electronic and zero-point Energies -693.498060 Eh
Sum of electronic and thermal Energies -693.482623 Eh
Sum of electronic and thermal Enthalpies -693.481678 Eh
Sum of electronic and thermal Free Energies -693.541616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3738 -1.5149 0.0038 2.0450

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9707 -88.0726 -104.1869 3.0933 -0.0648 -0.0993

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