GENERAL INFO

Title: 000240215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152632
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: -616.506482778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2389 -1.0255 -2.0149 2.2735

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3748 -82.1337 -82.9994 -0.8289 -2.5169 -1.6257

JOB |

Energies

Energy Value Units
SCF Done: -616.506530675 Eh
Zero-point correction 0.252708 Eh
Thermal correction to Energy 0.265724 Eh
Thermal correction to Enthalpy 0.266668 Eh
Thermal correction to Gibbs Free Energy 0.214033 Eh
Sum of electronic and zero-point Energies -616.253822 Eh
Sum of electronic and thermal Energies -616.240807 Eh
Sum of electronic and thermal Enthalpies -616.239862 Eh
Sum of electronic and thermal Free Energies -616.292497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2305 1.1000 -1.9763 2.2736

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3118 -82.2757 -82.8104 -0.6822 2.2080 1.6838

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