GENERAL INFO

Title: 000013047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10318
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: -538.977768457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4675 -0.3766 1.8686 1.9626

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8664 -67.1729 -85.1823 -0.5899 -10.1148 -2.9159

JOB |

Energies

Energy Value Units
SCF Done: -538.977720313 Eh
Zero-point correction 0.204881 Eh
Thermal correction to Energy 0.215839 Eh
Thermal correction to Enthalpy 0.216783 Eh
Thermal correction to Gibbs Free Energy 0.167834 Eh
Sum of electronic and zero-point Energies -538.772839 Eh
Sum of electronic and thermal Energies -538.761882 Eh
Sum of electronic and thermal Enthalpies -538.760938 Eh
Sum of electronic and thermal Free Energies -538.809887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5080 -0.2864 -1.8740 1.9626

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9774 -67.2250 -85.1397 1.0944 -9.8893 2.5633

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