GENERAL INFO

Title: 000092534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -577.203466521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2611 2.7915 -0.5095 3.1052

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1550 -69.8256 -79.9164 -0.5534 -2.2610 0.0087

JOB |

Energies

Energy Value Units
SCF Done: -577.203439601 Eh
Zero-point correction 0.221353 Eh
Thermal correction to Energy 0.235038 Eh
Thermal correction to Enthalpy 0.235983 Eh
Thermal correction to Gibbs Free Energy 0.180286 Eh
Sum of electronic and zero-point Energies -576.982086 Eh
Sum of electronic and thermal Energies -576.968401 Eh
Sum of electronic and thermal Enthalpies -576.967457 Eh
Sum of electronic and thermal Free Energies -577.023153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1943 2.7775 0.7097 3.1055

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0040 -69.8963 -79.7526 0.5760 -2.1453 1.1866

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