GENERAL INFO

Title: 000234733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O
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: -541.345547578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4023 1.6519 0.4182 2.9452

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6796 -73.8039 -83.2121 -4.0807 -1.6339 1.9059

JOB |

Energies

Energy Value Units
SCF Done: -541.345535787 Eh
Zero-point correction 0.244710 Eh
Thermal correction to Energy 0.258646 Eh
Thermal correction to Enthalpy 0.259590 Eh
Thermal correction to Gibbs Free Energy 0.202737 Eh
Sum of electronic and zero-point Energies -541.100826 Eh
Sum of electronic and thermal Energies -541.086890 Eh
Sum of electronic and thermal Enthalpies -541.085946 Eh
Sum of electronic and thermal Free Energies -541.142799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4704 1.6045 0.0231 2.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1443 -73.8809 -83.6306 -3.6603 -0.0298 -0.0048

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