GENERAL INFO

Title: 000100572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 O 2
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: -731.821536812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3996 3.9173 -0.4880 5.9110

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2055 -100.0665 -100.6002 -12.9733 0.9715 0.7203

JOB |

Energies

Energy Value Units
SCF Done: -731.821541038 Eh
Zero-point correction 0.291431 Eh
Thermal correction to Energy 0.306925 Eh
Thermal correction to Enthalpy 0.307869 Eh
Thermal correction to Gibbs Free Energy 0.248951 Eh
Sum of electronic and zero-point Energies -731.530110 Eh
Sum of electronic and thermal Energies -731.514616 Eh
Sum of electronic and thermal Enthalpies -731.513672 Eh
Sum of electronic and thermal Free Energies -731.572590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4097 -3.9108 0.4467 5.9109

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6971 -100.1240 -100.5912 13.2132 -0.9708 0.5996

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