GENERAL INFO

Title: 000236091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136692
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: -616.538525325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7611 1.9606 -1.0759 2.3623

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4307 -85.8545 -85.9688 -0.9692 2.0348 -0.3975

JOB |

Energies

Energy Value Units
SCF Done: -616.538527281 Eh
Zero-point correction 0.250021 Eh
Thermal correction to Energy 0.265109 Eh
Thermal correction to Enthalpy 0.266053 Eh
Thermal correction to Gibbs Free Energy 0.206334 Eh
Sum of electronic and zero-point Energies -616.288506 Eh
Sum of electronic and thermal Energies -616.273418 Eh
Sum of electronic and thermal Enthalpies -616.272474 Eh
Sum of electronic and thermal Free Energies -616.332194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7723 2.0387 0.9099 2.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2570 -85.9734 -86.0822 0.9745 1.9599 0.2764

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