GENERAL INFO

Title: 000162619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 O 1
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: -500.936920816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3902 3.2822 -0.0557 3.3058

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0525 -73.7043 -72.4903 -5.2220 0.5501 -0.6499

JOB |

Energies

Energy Value Units
SCF Done: -500.936928185 Eh
Zero-point correction 0.198986 Eh
Thermal correction to Energy 0.209197 Eh
Thermal correction to Enthalpy 0.210141 Eh
Thermal correction to Gibbs Free Energy 0.163201 Eh
Sum of electronic and zero-point Energies -500.737943 Eh
Sum of electronic and thermal Energies -500.727731 Eh
Sum of electronic and thermal Enthalpies -500.726787 Eh
Sum of electronic and thermal Free Energies -500.773727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0715 -3.3046 -0.0516 3.3058

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8234 -74.6761 -72.4919 -3.3842 -0.6289 0.5859

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