GENERAL INFO

Title: 000167614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16
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: -656.527850835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4818 0.2266 -0.0001 0.5324

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0966 -88.7959 -107.8985 0.7258 0.0004 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -656.527955612 Eh
Zero-point correction 0.274455 Eh
Thermal correction to Energy 0.287688 Eh
Thermal correction to Enthalpy 0.288632 Eh
Thermal correction to Gibbs Free Energy 0.235387 Eh
Sum of electronic and zero-point Energies -656.253500 Eh
Sum of electronic and thermal Energies -656.240268 Eh
Sum of electronic and thermal Enthalpies -656.239324 Eh
Sum of electronic and thermal Free Energies -656.292569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5185 -0.1218 0.0001 0.5326

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9414 -89.0732 -107.9008 -0.4749 -0.0005 0.0005

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