GENERAL INFO

Title: 000018515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 O 1
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: -464.061501467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9048 -0.7654 0.5024 1.2871

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4917 -58.4979 -69.8705 3.5665 -3.5124 -3.4785

JOB |

Energies

Energy Value Units
SCF Done: -464.061567112 Eh
Zero-point correction 0.213549 Eh
Thermal correction to Energy 0.224922 Eh
Thermal correction to Enthalpy 0.225866 Eh
Thermal correction to Gibbs Free Energy 0.175897 Eh
Sum of electronic and zero-point Energies -463.848018 Eh
Sum of electronic and thermal Energies -463.836645 Eh
Sum of electronic and thermal Enthalpies -463.835701 Eh
Sum of electronic and thermal Free Energies -463.885670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8816 0.8603 -0.3727 1.2869

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3984 -57.4818 -70.6891 -4.0749 2.9080 -1.5366

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