GENERAL INFO

Title: 000138382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -538.917084467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3636 1.7165 -0.2313 1.7698

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7656 -67.7149 -77.8378 -7.9254 0.4384 -0.4000

JOB |

Energies

Energy Value Units
SCF Done: -538.917077412 Eh
Zero-point correction 0.204532 Eh
Thermal correction to Energy 0.214737 Eh
Thermal correction to Enthalpy 0.215681 Eh
Thermal correction to Gibbs Free Energy 0.168929 Eh
Sum of electronic and zero-point Energies -538.712545 Eh
Sum of electronic and thermal Energies -538.702341 Eh
Sum of electronic and thermal Enthalpies -538.701397 Eh
Sum of electronic and thermal Free Energies -538.748148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3006 -1.7331 0.1953 1.7698

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1244 -68.4991 -77.8431 8.0045 -0.3892 -0.3026

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