GENERAL INFO

Title: 000038074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -655.318160611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0192 -0.0165 -0.0771 0.0812

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5880 -92.8669 -95.6837 1.4828 -4.9973 -3.2726

JOB |

Energies

Energy Value Units
SCF Done: -655.318131325 Eh
Zero-point correction 0.252575 Eh
Thermal correction to Energy 0.265602 Eh
Thermal correction to Enthalpy 0.266546 Eh
Thermal correction to Gibbs Free Energy 0.211609 Eh
Sum of electronic and zero-point Energies -655.065557 Eh
Sum of electronic and thermal Energies -655.052530 Eh
Sum of electronic and thermal Enthalpies -655.051586 Eh
Sum of electronic and thermal Free Energies -655.106522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0198 0.0044 -0.0785 0.0811

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1466 -91.7731 -97.2225 2.8971 -4.5217 -1.6349

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