GENERAL INFO

Title: 000145294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79446
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: -386.657964819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4339 2.1212 -0.2946 2.5773

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5558 -57.6133 -56.4564 -1.4900 -2.3509 -0.3559

JOB |

Energies

Energy Value Units
SCF Done: -386.657944709 Eh
Zero-point correction 0.175134 Eh
Thermal correction to Energy 0.185763 Eh
Thermal correction to Enthalpy 0.186707 Eh
Thermal correction to Gibbs Free Energy 0.138957 Eh
Sum of electronic and zero-point Energies -386.482810 Eh
Sum of electronic and thermal Energies -386.472182 Eh
Sum of electronic and thermal Enthalpies -386.471238 Eh
Sum of electronic and thermal Free Energies -386.518988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3969 2.1177 0.4541 2.5773

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6637 -57.8812 -56.5420 1.5527 -1.7237 0.1911

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