GENERAL INFO

Title: 000075348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14
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: -731.459915936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5221 -0.2491 0.0000 0.5784

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3878 -94.1372 -119.2058 -1.1219 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -731.459863376 Eh
Zero-point correction 0.264931 Eh
Thermal correction to Energy 0.278825 Eh
Thermal correction to Enthalpy 0.279769 Eh
Thermal correction to Gibbs Free Energy 0.224754 Eh
Sum of electronic and zero-point Energies -731.194932 Eh
Sum of electronic and thermal Energies -731.181039 Eh
Sum of electronic and thermal Enthalpies -731.180095 Eh
Sum of electronic and thermal Free Energies -731.235109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5287 0.2346 0.0000 0.5784

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3673 -94.2130 -119.2047 -1.0762 -0.0001 0.0001

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