GENERAL INFO

Title: 000296657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14
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: -579.188595983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7760 0.0635 0.0633 0.7812

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5437 -76.8479 -97.2031 0.4298 0.2986 -0.3438

JOB |

Energies

Energy Value Units
SCF Done: -579.188599603 Eh
Zero-point correction 0.238023 Eh
Thermal correction to Energy 0.250492 Eh
Thermal correction to Enthalpy 0.251437 Eh
Thermal correction to Gibbs Free Energy 0.197575 Eh
Sum of electronic and zero-point Energies -578.950577 Eh
Sum of electronic and thermal Energies -578.938107 Eh
Sum of electronic and thermal Enthalpies -578.937163 Eh
Sum of electronic and thermal Free Energies -578.991024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7765 -0.0549 0.0655 0.7811

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6476 -76.8508 -97.2074 0.3723 -0.3366 0.0006

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