GENERAL INFO

Title: 000189532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -808.179606143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2693 -1.2138 0.8089 1.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6597 -98.0360 -111.9067 -6.5344 5.5146 3.8920

JOB |

Energies

Energy Value Units
SCF Done: -808.179587006 Eh
Zero-point correction 0.314466 Eh
Thermal correction to Energy 0.333736 Eh
Thermal correction to Enthalpy 0.334680 Eh
Thermal correction to Gibbs Free Energy 0.267929 Eh
Sum of electronic and zero-point Energies -807.865121 Eh
Sum of electronic and thermal Energies -807.845851 Eh
Sum of electronic and thermal Enthalpies -807.844907 Eh
Sum of electronic and thermal Free Energies -807.911658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3096 -1.2308 -0.7678 1.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2102 -98.1373 -111.1698 6.7976 6.2196 -3.8489

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