GENERAL INFO

Title: 000156645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -770.702135584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5806 0.8415 -0.0001 1.0223

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3304 -100.3013 -125.3644 2.4345 0.0005 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -770.702109500 Eh
Zero-point correction 0.292758 Eh
Thermal correction to Energy 0.307174 Eh
Thermal correction to Enthalpy 0.308118 Eh
Thermal correction to Gibbs Free Energy 0.252397 Eh
Sum of electronic and zero-point Energies -770.409351 Eh
Sum of electronic and thermal Energies -770.394935 Eh
Sum of electronic and thermal Enthalpies -770.393991 Eh
Sum of electronic and thermal Free Energies -770.449712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6142 -0.8175 0.0001 1.0225

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1983 -100.6289 -125.3638 -2.3371 -0.0005 -0.0001

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