GENERAL INFO

Title: 000183102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113556
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: -808.224245874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6652 1.6114 1.0788 2.0501

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2235 -98.6498 -107.9014 7.6771 -13.3528 1.2808

JOB |

Energies

Energy Value Units
SCF Done: -808.224393691 Eh
Zero-point correction 0.319049 Eh
Thermal correction to Energy 0.336157 Eh
Thermal correction to Enthalpy 0.337101 Eh
Thermal correction to Gibbs Free Energy 0.275033 Eh
Sum of electronic and zero-point Energies -807.905344 Eh
Sum of electronic and thermal Energies -807.888237 Eh
Sum of electronic and thermal Enthalpies -807.887293 Eh
Sum of electronic and thermal Free Energies -807.949361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8777 -1.4598 -1.1414 2.0504

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3374 -97.6934 -108.7183 -4.0101 14.4048 0.6259

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