GENERAL INFO

Title: 000017254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11867
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: -731.460743879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7205 0.2340 -0.0057 0.7576

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5529 -94.8606 -119.1670 1.2239 0.0094 -0.4494

JOB |

Energies

Energy Value Units
SCF Done: -731.460738132 Eh
Zero-point correction 0.264414 Eh
Thermal correction to Energy 0.278601 Eh
Thermal correction to Enthalpy 0.279545 Eh
Thermal correction to Gibbs Free Energy 0.223319 Eh
Sum of electronic and zero-point Energies -731.196324 Eh
Sum of electronic and thermal Energies -731.182137 Eh
Sum of electronic and thermal Enthalpies -731.181193 Eh
Sum of electronic and thermal Free Energies -731.237419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7221 -0.2290 0.0020 0.7576

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6324 -94.8763 -119.1751 -1.1671 0.0002 0.0064

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