GENERAL INFO

Title: 000178941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104246
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: -655.321836088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5873 -0.2660 0.0002 0.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7962 -92.5312 -99.0697 2.4585 0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -655.321827874 Eh
Zero-point correction 0.251121 Eh
Thermal correction to Energy 0.263997 Eh
Thermal correction to Enthalpy 0.264942 Eh
Thermal correction to Gibbs Free Energy 0.211326 Eh
Sum of electronic and zero-point Energies -655.070707 Eh
Sum of electronic and thermal Energies -655.057830 Eh
Sum of electronic and thermal Enthalpies -655.056886 Eh
Sum of electronic and thermal Free Energies -655.110502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5856 0.2699 0.0002 0.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8051 -92.5783 -99.0697 2.4526 0.0000 -0.0003

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