GENERAL INFO

Title: 000197204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117150
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: -808.217508536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9960 0.7365 -3.1893 5.9727

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4949 -123.3252 -102.5474 -0.8975 9.0188 3.0012

JOB |

Energies

Energy Value Units
SCF Done: -808.217425611 Eh
Zero-point correction 0.321558 Eh
Thermal correction to Energy 0.336929 Eh
Thermal correction to Enthalpy 0.337873 Eh
Thermal correction to Gibbs Free Energy 0.280782 Eh
Sum of electronic and zero-point Energies -807.895868 Eh
Sum of electronic and thermal Energies -807.880496 Eh
Sum of electronic and thermal Enthalpies -807.879552 Eh
Sum of electronic and thermal Free Energies -807.936644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9724 0.9977 3.1550 5.9727

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1376 -123.4242 -102.4248 0.7108 8.9569 -3.3983

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