GENERAL INFO

Title: 000182007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105797
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: -576.039552870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7933 3.9844 -0.1148 5.5025

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1557 -77.2659 -80.4166 -10.7177 0.4309 -0.4963

JOB |

Energies

Energy Value Units
SCF Done: -576.039551480 Eh
Zero-point correction 0.199142 Eh
Thermal correction to Energy 0.212231 Eh
Thermal correction to Enthalpy 0.213175 Eh
Thermal correction to Gibbs Free Energy 0.158609 Eh
Sum of electronic and zero-point Energies -575.840410 Eh
Sum of electronic and thermal Energies -575.827321 Eh
Sum of electronic and thermal Enthalpies -575.826377 Eh
Sum of electronic and thermal Free Energies -575.880942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7505 4.0263 0.0137 5.5025

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0467 -77.5500 -80.4488 -10.6595 -0.0405 -0.0137

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