GENERAL INFO

Title: 000160539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12
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: -616.080459036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2206 -1.0521 -0.0001 1.0749

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0321 -79.4808 -98.9865 1.4459 0.0005 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -616.080456653 Eh
Zero-point correction 0.225454 Eh
Thermal correction to Energy 0.236633 Eh
Thermal correction to Enthalpy 0.237577 Eh
Thermal correction to Gibbs Free Energy 0.188536 Eh
Sum of electronic and zero-point Energies -615.855003 Eh
Sum of electronic and thermal Energies -615.843824 Eh
Sum of electronic and thermal Enthalpies -615.842880 Eh
Sum of electronic and thermal Free Energies -615.891921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2352 1.0489 0.0001 1.0750

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9958 -79.6059 -98.9865 -1.4619 -0.0005 0.0000

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