GENERAL INFO

Title: 000140631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72554
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: -386.756093938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9567 2.6383 0.7197 3.3626

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0092 -58.5227 -52.4770 6.4877 1.1000 -1.4372

JOB |

Energies

Energy Value Units
SCF Done: -386.756192702 Eh
Zero-point correction 0.182459 Eh
Thermal correction to Energy 0.190396 Eh
Thermal correction to Enthalpy 0.191340 Eh
Thermal correction to Gibbs Free Energy 0.149421 Eh
Sum of electronic and zero-point Energies -386.573734 Eh
Sum of electronic and thermal Energies -386.565797 Eh
Sum of electronic and thermal Enthalpies -386.564852 Eh
Sum of electronic and thermal Free Energies -386.606771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7230 2.8172 0.6353 3.3629

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0164 -59.8344 -52.3590 6.5163 0.7486 -1.2247

Report data Creative Commons License
This HTML file Creative Commons License