GENERAL INFO

Title: 000185715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110925
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: -616.436612415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7088 0.6484 1.1130 2.1399

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9524 -85.6253 -79.4329 -2.5088 2.8369 -0.2093

JOB |

Energies

Energy Value Units
SCF Done: -616.436596740 Eh
Zero-point correction 0.252193 Eh
Thermal correction to Energy 0.265340 Eh
Thermal correction to Enthalpy 0.266284 Eh
Thermal correction to Gibbs Free Energy 0.212629 Eh
Sum of electronic and zero-point Energies -616.184404 Eh
Sum of electronic and thermal Energies -616.171256 Eh
Sum of electronic and thermal Enthalpies -616.170312 Eh
Sum of electronic and thermal Free Energies -616.223968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7156 -1.0870 -0.6737 2.1398

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3730 -79.3844 -85.6581 3.0483 -2.2024 0.1479

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