GENERAL INFO

Title: 000146019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78935
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: -655.338106624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7332 0.5638 -0.0503 0.9262

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2438 -87.4530 -105.2285 -1.2861 0.6737 -1.0671

JOB |

Energies

Energy Value Units
SCF Done: -655.338122964 Eh
Zero-point correction 0.254573 Eh
Thermal correction to Energy 0.266783 Eh
Thermal correction to Enthalpy 0.267727 Eh
Thermal correction to Gibbs Free Energy 0.216393 Eh
Sum of electronic and zero-point Energies -655.083550 Eh
Sum of electronic and thermal Energies -655.071340 Eh
Sum of electronic and thermal Enthalpies -655.070396 Eh
Sum of electronic and thermal Free Energies -655.121730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7561 -0.5325 -0.0512 0.9262

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2329 -87.6123 -105.2241 -1.1611 -0.7151 1.0728

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