GENERAL INFO

Title: 000080297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -537.994542940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4006 4.0681 0.8200 4.1692

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7598 -72.5152 -74.4117 -5.4502 -1.0083 -0.2287

JOB |

Energies

Energy Value Units
SCF Done: -537.994513361 Eh
Zero-point correction 0.194796 Eh
Thermal correction to Energy 0.206164 Eh
Thermal correction to Enthalpy 0.207108 Eh
Thermal correction to Gibbs Free Energy 0.158014 Eh
Sum of electronic and zero-point Energies -537.799717 Eh
Sum of electronic and thermal Energies -537.788349 Eh
Sum of electronic and thermal Enthalpies -537.787405 Eh
Sum of electronic and thermal Free Energies -537.836499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3382 -4.1554 -0.0013 4.1691

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6790 -72.4010 -74.2508 5.9722 0.0039 -0.0036

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