GENERAL INFO

Title: 000237248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144628
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: -616.518867147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4120 2.2570 0.0004 3.3033

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5625 -73.0371 -87.7851 6.3466 0.0016 0.0074

JOB |

Energies

Energy Value Units
SCF Done: -616.518873710 Eh
Zero-point correction 0.253595 Eh
Thermal correction to Energy 0.266652 Eh
Thermal correction to Enthalpy 0.267596 Eh
Thermal correction to Gibbs Free Energy 0.214040 Eh
Sum of electronic and zero-point Energies -616.265279 Eh
Sum of electronic and thermal Energies -616.252221 Eh
Sum of electronic and thermal Enthalpies -616.251277 Eh
Sum of electronic and thermal Free Energies -616.304833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3752 2.2955 0.0003 3.3032

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6839 -73.4522 -87.7852 6.9087 0.0011 0.0031

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