GENERAL INFO

Title: 000057767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -846.227662766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3801 1.3498 1.5672 3.1533

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3293 -115.5855 -112.3906 8.7368 -3.6186 2.7727

JOB |

Energies

Energy Value Units
SCF Done: -846.227688184 Eh
Zero-point correction 0.318857 Eh
Thermal correction to Energy 0.339801 Eh
Thermal correction to Enthalpy 0.340746 Eh
Thermal correction to Gibbs Free Energy 0.264997 Eh
Sum of electronic and zero-point Energies -845.908831 Eh
Sum of electronic and thermal Energies -845.887887 Eh
Sum of electronic and thermal Enthalpies -845.886943 Eh
Sum of electronic and thermal Free Energies -845.962691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5389 1.1544 -1.4713 3.1533

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6198 -113.4437 -112.8671 -9.5361 -3.9454 -2.5433

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