GENERAL INFO

Title: 000179364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110140
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: -500.929027264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5131 1.3925 -0.0441 1.4847

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9631 -67.0443 -74.7212 -2.4643 0.2290 -0.2191

JOB |

Energies

Energy Value Units
SCF Done: -500.929028081 Eh
Zero-point correction 0.195970 Eh
Thermal correction to Energy 0.206862 Eh
Thermal correction to Enthalpy 0.207806 Eh
Thermal correction to Gibbs Free Energy 0.159386 Eh
Sum of electronic and zero-point Energies -500.733058 Eh
Sum of electronic and thermal Energies -500.722166 Eh
Sum of electronic and thermal Enthalpies -500.721222 Eh
Sum of electronic and thermal Free Energies -500.769642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4979 1.3987 0.0015 1.4847

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0564 -67.0983 -74.7291 2.4807 0.0027 -0.0005

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