GENERAL INFO

Title: 000145333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -386.695082105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3418 0.7426 1.5099 2.1521

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7208 -51.6118 -56.6053 -2.2869 -4.5079 -0.2904

JOB |

Energies

Energy Value Units
SCF Done: -386.695091131 Eh
Zero-point correction 0.179571 Eh
Thermal correction to Energy 0.188795 Eh
Thermal correction to Enthalpy 0.189739 Eh
Thermal correction to Gibbs Free Energy 0.145267 Eh
Sum of electronic and zero-point Energies -386.515521 Eh
Sum of electronic and thermal Energies -386.506296 Eh
Sum of electronic and thermal Enthalpies -386.505352 Eh
Sum of electronic and thermal Free Energies -386.549824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2419 0.9355 1.4876 2.1519

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1075 -51.7907 -57.0884 -2.4907 -4.0465 -0.9967

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