GENERAL INFO

Title: 000019350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12909
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: -656.533633042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0963 -0.6907 -0.0004 1.2957

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0437 -88.4789 -107.1692 -0.3302 -0.0004 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -656.533632205 Eh
Zero-point correction 0.273389 Eh
Thermal correction to Energy 0.287036 Eh
Thermal correction to Enthalpy 0.287980 Eh
Thermal correction to Gibbs Free Energy 0.234077 Eh
Sum of electronic and zero-point Energies -656.260243 Eh
Sum of electronic and thermal Energies -656.246596 Eh
Sum of electronic and thermal Enthalpies -656.245652 Eh
Sum of electronic and thermal Free Energies -656.299555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0981 0.6878 0.0004 1.2957

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2430 -88.5886 -107.1692 0.1747 0.0002 -0.0006

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