GENERAL INFO

Title: 000184108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 O 1
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: -806.475261980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8832 3.3035 0.3431 3.4367

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6341 -115.0827 -119.1786 7.1546 0.6786 -1.1283

JOB |

Energies

Energy Value Units
SCF Done: -806.475263054 Eh
Zero-point correction 0.267584 Eh
Thermal correction to Energy 0.282326 Eh
Thermal correction to Enthalpy 0.283270 Eh
Thermal correction to Gibbs Free Energy 0.226613 Eh
Sum of electronic and zero-point Energies -806.207679 Eh
Sum of electronic and thermal Energies -806.192937 Eh
Sum of electronic and thermal Enthalpies -806.191993 Eh
Sum of electronic and thermal Free Energies -806.248650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8994 -3.3027 -0.3072 3.4367

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6835 -115.1886 -119.1445 -7.2130 -0.6122 -1.1225

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