GENERAL INFO

Title: 000275899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O
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: -691.157085595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1434 -0.8931 0.0014 2.3221

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6724 -103.0628 -83.9389 6.7012 -0.0107 0.0313

JOB |

Energies

Energy Value Units
SCF Done: -691.157083430 Eh
Zero-point correction 0.229317 Eh
Thermal correction to Energy 0.240813 Eh
Thermal correction to Enthalpy 0.241757 Eh
Thermal correction to Gibbs Free Energy 0.192175 Eh
Sum of electronic and zero-point Energies -690.927766 Eh
Sum of electronic and thermal Energies -690.916271 Eh
Sum of electronic and thermal Enthalpies -690.915326 Eh
Sum of electronic and thermal Free Energies -690.964908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1504 -0.8762 0.0000 2.3220

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7889 -102.9223 -83.9390 -6.7274 0.0001 0.0005

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