GENERAL INFO

Title: 000020534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13772
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: -386.730088910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2024 -0.7238 0.3210 0.8172

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6721 -52.7584 -57.0411 -1.6339 -2.1817 -1.0571

JOB |

Energies

Energy Value Units
SCF Done: -386.730089317 Eh
Zero-point correction 0.179582 Eh
Thermal correction to Energy 0.189113 Eh
Thermal correction to Enthalpy 0.190057 Eh
Thermal correction to Gibbs Free Energy 0.143843 Eh
Sum of electronic and zero-point Energies -386.550507 Eh
Sum of electronic and thermal Energies -386.540976 Eh
Sum of electronic and thermal Enthalpies -386.540032 Eh
Sum of electronic and thermal Free Energies -386.586247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2077 0.7420 -0.2724 0.8172

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7626 -52.6273 -57.1241 1.3665 2.3707 -0.7797

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