GENERAL INFO

Title: 000263233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167815
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: -806.568319050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2152 -0.7720 -1.2485 1.4836

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1204 -105.9049 -117.1167 1.1088 -3.0937 0.9610

JOB |

Energies

Energy Value Units
SCF Done: -806.568299657 Eh
Zero-point correction 0.267959 Eh
Thermal correction to Energy 0.283176 Eh
Thermal correction to Enthalpy 0.284120 Eh
Thermal correction to Gibbs Free Energy 0.226088 Eh
Sum of electronic and zero-point Energies -806.300340 Eh
Sum of electronic and thermal Energies -806.285124 Eh
Sum of electronic and thermal Enthalpies -806.284180 Eh
Sum of electronic and thermal Free Energies -806.342212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1871 0.8119 1.2282 1.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8623 -105.7384 -117.5558 -0.7919 2.4741 0.7274

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