GENERAL INFO

Title: 000073877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43028
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: -538.979705173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8871 0.2498 -1.8366 2.0548

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5546 -67.0070 -84.3565 -0.9940 9.0678 6.9178

JOB |

Energies

Energy Value Units
SCF Done: -538.979681053 Eh
Zero-point correction 0.204588 Eh
Thermal correction to Energy 0.215634 Eh
Thermal correction to Enthalpy 0.216579 Eh
Thermal correction to Gibbs Free Energy 0.166930 Eh
Sum of electronic and zero-point Energies -538.775093 Eh
Sum of electronic and thermal Energies -538.764047 Eh
Sum of electronic and thermal Enthalpies -538.763103 Eh
Sum of electronic and thermal Free Energies -538.812751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8702 0.1597 -1.8545 2.0548

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9831 -66.2373 -84.9072 -0.5488 9.0931 5.6264

Report data Creative Commons License
This HTML file Creative Commons License