GENERAL INFO

Title: 000252713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14O2
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: -881.740744672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8413 5.5875 0.5312 5.9070

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8108 -131.0767 -111.1616 14.6656 4.3845 -5.8314

JOB |

Energies

Energy Value Units
SCF Done: -881.740720382 Eh
Zero-point correction 0.271598 Eh
Thermal correction to Energy 0.287829 Eh
Thermal correction to Enthalpy 0.288773 Eh
Thermal correction to Gibbs Free Energy 0.227055 Eh
Sum of electronic and zero-point Energies -881.469122 Eh
Sum of electronic and thermal Energies -881.452892 Eh
Sum of electronic and thermal Enthalpies -881.451948 Eh
Sum of electronic and thermal Free Energies -881.513665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8652 5.4582 1.2724 5.9067

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7805 -132.1048 -109.7923 -15.1591 -0.6347 -1.4622

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