GENERAL INFO

Title: 000007309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -542.564058788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9273 -1.0631 0.0585 1.4119

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8052 -68.9154 -84.2069 0.4539 -0.6868 -1.3056

JOB |

Energies

Energy Value Units
SCF Done: -542.564059477 Eh
Zero-point correction 0.268036 Eh
Thermal correction to Energy 0.282308 Eh
Thermal correction to Enthalpy 0.283253 Eh
Thermal correction to Gibbs Free Energy 0.226993 Eh
Sum of electronic and zero-point Energies -542.296024 Eh
Sum of electronic and thermal Energies -542.281751 Eh
Sum of electronic and thermal Enthalpies -542.280807 Eh
Sum of electronic and thermal Free Energies -542.337067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9264 1.0636 0.0637 1.4119

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7202 -68.8090 -84.1853 0.3483 0.7213 1.4023

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