GENERAL INFO

Title: 000232227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O2
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: -616.501372581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3624 1.5657 0.3325 1.6411

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9228 -82.1319 -83.7312 -2.1069 -0.6326 -0.1526

JOB |

Energies

Energy Value Units
SCF Done: -616.501326798 Eh
Zero-point correction 0.252031 Eh
Thermal correction to Energy 0.265575 Eh
Thermal correction to Enthalpy 0.266519 Eh
Thermal correction to Gibbs Free Energy 0.211535 Eh
Sum of electronic and zero-point Energies -616.249296 Eh
Sum of electronic and thermal Energies -616.235752 Eh
Sum of electronic and thermal Enthalpies -616.234808 Eh
Sum of electronic and thermal Free Energies -616.289792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2138 -1.6266 0.0384 1.6410

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4539 -81.5951 -83.6310 -2.4226 0.1071 0.4257

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