GENERAL INFO

Title: 000080792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 O 2
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: -616.529200647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3917 0.1972 1.5714 1.6315

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3276 -76.0534 -91.4880 -1.7234 -7.0965 3.0372

JOB |

Energies

Energy Value Units
SCF Done: -616.529196749 Eh
Zero-point correction 0.248663 Eh
Thermal correction to Energy 0.264135 Eh
Thermal correction to Enthalpy 0.265079 Eh
Thermal correction to Gibbs Free Energy 0.205035 Eh
Sum of electronic and zero-point Energies -616.280534 Eh
Sum of electronic and thermal Energies -616.265062 Eh
Sum of electronic and thermal Enthalpies -616.264118 Eh
Sum of electronic and thermal Free Energies -616.324162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4121 -0.3430 -1.5410 1.6316

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5522 -75.4357 -91.8271 2.5288 6.8417 1.5955

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