GENERAL INFO

Title: 000145021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -694.388335121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1965 0.0208 0.2358 0.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2419 -120.6806 -94.4899 0.4339 0.8877 4.4316

JOB |

Energies

Energy Value Units
SCF Done: -694.388378595 Eh
Zero-point correction 0.279438 Eh
Thermal correction to Energy 0.292596 Eh
Thermal correction to Enthalpy 0.293540 Eh
Thermal correction to Gibbs Free Energy 0.241476 Eh
Sum of electronic and zero-point Energies -694.108941 Eh
Sum of electronic and thermal Energies -694.095782 Eh
Sum of electronic and thermal Enthalpies -694.094838 Eh
Sum of electronic and thermal Free Energies -694.146903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1952 0.0292 0.2359 0.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2488 -120.2858 -94.8706 0.2971 0.9017 5.4700

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