GENERAL INFO

Title: 000118343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90318
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: -616.529563220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1615 0.0945 1.1715 1.1863

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0447 -78.9333 -90.4003 0.2042 1.5164 -0.8074

JOB |

Energies

Energy Value Units
SCF Done: -616.529561914 Eh
Zero-point correction 0.249995 Eh
Thermal correction to Energy 0.263672 Eh
Thermal correction to Enthalpy 0.264617 Eh
Thermal correction to Gibbs Free Energy 0.209001 Eh
Sum of electronic and zero-point Energies -616.279567 Eh
Sum of electronic and thermal Energies -616.265890 Eh
Sum of electronic and thermal Enthalpies -616.264945 Eh
Sum of electronic and thermal Free Energies -616.320561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1558 -0.0614 -1.1743 1.1862

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0437 -78.8975 -90.3918 -0.1421 -1.4825 -0.4808

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