GENERAL INFO

Title: 000013409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10047
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: -464.026413599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0236 1.9794 1.0033 3.7506

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8845 -64.6735 -65.3938 4.5700 3.2877 -2.0912

JOB |

Energies

Energy Value Units
SCF Done: -464.026385325 Eh
Zero-point correction 0.212872 Eh
Thermal correction to Energy 0.223402 Eh
Thermal correction to Enthalpy 0.224346 Eh
Thermal correction to Gibbs Free Energy 0.178212 Eh
Sum of electronic and zero-point Energies -463.813513 Eh
Sum of electronic and thermal Energies -463.802983 Eh
Sum of electronic and thermal Enthalpies -463.802039 Eh
Sum of electronic and thermal Free Energies -463.848173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9550 -2.0490 1.0669 3.7508

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0090 -64.6529 -65.5520 4.7730 -3.4785 2.1582

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