GENERAL INFO

Title: 000007660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -576.057926829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8226 0.7304 1.5265 1.8816

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5626 -71.3503 -80.8967 1.8983 5.5339 0.9605

JOB |

Energies

Energy Value Units
SCF Done: -576.057897512 Eh
Zero-point correction 0.199996 Eh
Thermal correction to Energy 0.212073 Eh
Thermal correction to Enthalpy 0.213017 Eh
Thermal correction to Gibbs Free Energy 0.159102 Eh
Sum of electronic and zero-point Energies -575.857901 Eh
Sum of electronic and thermal Energies -575.845825 Eh
Sum of electronic and thermal Enthalpies -575.844881 Eh
Sum of electronic and thermal Free Energies -575.898796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8510 -1.2333 1.1380 1.8816

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4809 -71.4953 -80.3149 3.8306 -3.9580 2.5613

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