GENERAL INFO

Title: 000226153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O3
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: -808.235299721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1862 -1.5897 2.0374 2.5909

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8773 -102.5103 -108.0156 6.1843 3.4551 3.9400

JOB |

Energies

Energy Value Units
SCF Done: -808.235109689 Eh
Zero-point correction 0.318571 Eh
Thermal correction to Energy 0.335984 Eh
Thermal correction to Enthalpy 0.336928 Eh
Thermal correction to Gibbs Free Energy 0.273302 Eh
Sum of electronic and zero-point Energies -807.916539 Eh
Sum of electronic and thermal Energies -807.899125 Eh
Sum of electronic and thermal Enthalpies -807.898181 Eh
Sum of electronic and thermal Free Energies -807.961808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1656 -1.3619 -2.1977 2.5908

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6555 -101.8278 -108.8905 -6.7595 2.4686 -3.1466

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