GENERAL INFO

Title: 000286879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16
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: -656.506475128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0057 -0.2382 -0.0730 1.0361

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5354 -91.0354 -105.1345 0.8004 -0.1058 0.0655

JOB |

Energies

Energy Value Units
SCF Done: -656.506488247 Eh
Zero-point correction 0.276281 Eh
Thermal correction to Energy 0.289079 Eh
Thermal correction to Enthalpy 0.290023 Eh
Thermal correction to Gibbs Free Energy 0.237176 Eh
Sum of electronic and zero-point Energies -656.230208 Eh
Sum of electronic and thermal Energies -656.217410 Eh
Sum of electronic and thermal Enthalpies -656.216465 Eh
Sum of electronic and thermal Free Energies -656.269312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0098 -0.2210 0.0719 1.0362

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7404 -91.0794 -105.1358 -0.7089 -0.1181 0.0354

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