GENERAL INFO

Title: 000177802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104959
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: -656.529776471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1460 0.7731 0.0405 0.7878

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1001 -87.5622 -107.4870 0.2150 -0.4301 -1.4757

JOB |

Energies

Energy Value Units
SCF Done: -656.529641040 Eh
Zero-point correction 0.274655 Eh
Thermal correction to Energy 0.288829 Eh
Thermal correction to Enthalpy 0.289773 Eh
Thermal correction to Gibbs Free Energy 0.234024 Eh
Sum of electronic and zero-point Energies -656.254986 Eh
Sum of electronic and thermal Energies -656.240812 Eh
Sum of electronic and thermal Enthalpies -656.239868 Eh
Sum of electronic and thermal Free Energies -656.295617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2435 0.7478 0.0371 0.7873

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0855 -87.7971 -107.4602 0.3060 -1.0025 -1.3768

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