GENERAL INFO

Title: 000233265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138886
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: -881.716374561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1994 1.2877 -0.5564 1.4169

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3220 -117.5883 -118.4694 2.2107 -1.3458 12.9555

JOB |

Energies

Energy Value Units
SCF Done: -881.716427491 Eh
Zero-point correction 0.270455 Eh
Thermal correction to Energy 0.287547 Eh
Thermal correction to Enthalpy 0.288491 Eh
Thermal correction to Gibbs Free Energy 0.223207 Eh
Sum of electronic and zero-point Energies -881.445972 Eh
Sum of electronic and thermal Energies -881.428880 Eh
Sum of electronic and thermal Enthalpies -881.427936 Eh
Sum of electronic and thermal Free Energies -881.493221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1888 -0.7879 1.1623 1.4169

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2850 -106.0101 -130.0278 -0.9680 2.3290 4.9975

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