GENERAL INFO

Title: 000263303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14O
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: -806.580115430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0322 -0.1621 0.1529 2.0444

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5560 -102.8161 -122.9169 3.0700 2.6099 1.3641

JOB |

Energies

Energy Value Units
SCF Done: -806.580154393 Eh
Zero-point correction 0.268804 Eh
Thermal correction to Energy 0.283816 Eh
Thermal correction to Enthalpy 0.284760 Eh
Thermal correction to Gibbs Free Energy 0.227059 Eh
Sum of electronic and zero-point Energies -806.311350 Eh
Sum of electronic and thermal Energies -806.296338 Eh
Sum of electronic and thermal Enthalpies -806.295394 Eh
Sum of electronic and thermal Free Energies -806.353096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0187 0.2884 0.1404 2.0440

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6583 -103.1232 -122.9261 1.9188 -2.4932 -1.3239

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