GENERAL INFO

Title: 000036620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23685
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: -576.060443363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9756 -2.3102 -1.4006 4.0190

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2398 -68.7828 -77.3583 7.7861 -6.2504 3.1007

JOB |

Energies

Energy Value Units
SCF Done: -576.060403896 Eh
Zero-point correction 0.202192 Eh
Thermal correction to Energy 0.213905 Eh
Thermal correction to Enthalpy 0.214849 Eh
Thermal correction to Gibbs Free Energy 0.163755 Eh
Sum of electronic and zero-point Energies -575.858212 Eh
Sum of electronic and thermal Energies -575.846499 Eh
Sum of electronic and thermal Enthalpies -575.845555 Eh
Sum of electronic and thermal Free Energies -575.896649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0916 -2.2160 1.2979 4.0191

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8133 -68.4392 -77.7789 -7.3951 -6.4848 -2.6954

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