GENERAL INFO

Title: 000200453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -615.280426321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3519 3.8134 0.2124 5.0816

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8326 -78.0973 -86.8958 5.7369 -0.1403 0.3071

JOB |

Energies

Energy Value Units
SCF Done: -615.280427928 Eh
Zero-point correction 0.226539 Eh
Thermal correction to Energy 0.240183 Eh
Thermal correction to Enthalpy 0.241128 Eh
Thermal correction to Gibbs Free Energy 0.185073 Eh
Sum of electronic and zero-point Energies -615.053889 Eh
Sum of electronic and thermal Energies -615.040244 Eh
Sum of electronic and thermal Enthalpies -615.039300 Eh
Sum of electronic and thermal Free Energies -615.095355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3635 -3.8090 -0.0002 5.0815

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5070 -78.3980 -86.9229 -5.6670 -0.0152 0.0106

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