GENERAL INFO

Title: 000007655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4220
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: -616.523680805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0826 -0.6499 1.2185 1.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2658 -76.2393 -85.5034 -5.7490 9.2305 0.9711

JOB |

Energies

Energy Value Units
SCF Done: -616.523700359 Eh
Zero-point correction 0.251031 Eh
Thermal correction to Energy 0.265706 Eh
Thermal correction to Enthalpy 0.266650 Eh
Thermal correction to Gibbs Free Energy 0.205689 Eh
Sum of electronic and zero-point Energies -616.272669 Eh
Sum of electronic and thermal Energies -616.257995 Eh
Sum of electronic and thermal Enthalpies -616.257050 Eh
Sum of electronic and thermal Free Energies -616.318012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0277 0.6692 -1.2550 1.7547

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0605 -76.5282 -86.0507 5.7906 -9.0173 1.3232

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