GENERAL INFO

Title: 000259308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O2
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: -766.333690359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2146 3.7775 1.9610 5.3337

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5741 -101.6962 -110.4263 2.3158 4.5695 -5.5932

JOB |

Energies

Energy Value Units
SCF Done: -766.333701570 Eh
Zero-point correction 0.231178 Eh
Thermal correction to Energy 0.245677 Eh
Thermal correction to Enthalpy 0.246621 Eh
Thermal correction to Gibbs Free Energy 0.189913 Eh
Sum of electronic and zero-point Energies -766.102524 Eh
Sum of electronic and thermal Energies -766.088024 Eh
Sum of electronic and thermal Enthalpies -766.087080 Eh
Sum of electronic and thermal Free Energies -766.143788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4110 3.8149 -1.5014 5.3331

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0510 -101.3266 -110.7748 -1.9730 0.4818 6.4248

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