GENERAL INFO

Title: 000235416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137347
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: -656.503845209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2736 -0.5029 -0.0128 0.5727

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5307 -94.0871 -100.5740 3.3621 1.6292 -4.1455

JOB |

Energies

Energy Value Units
SCF Done: -656.503893798 Eh
Zero-point correction 0.273528 Eh
Thermal correction to Energy 0.287800 Eh
Thermal correction to Enthalpy 0.288744 Eh
Thermal correction to Gibbs Free Energy 0.231242 Eh
Sum of electronic and zero-point Energies -656.230366 Eh
Sum of electronic and thermal Energies -656.216094 Eh
Sum of electronic and thermal Enthalpies -656.215150 Eh
Sum of electronic and thermal Free Energies -656.272651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2543 0.4839 0.1700 0.5725

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2404 -92.4759 -102.5174 -2.5323 -1.8978 -1.7812

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