GENERAL INFO

Title: 000153355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98283
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: -770.646549843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1627 -0.4327 0.2293 0.5161

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4895 -103.7441 -122.5120 2.0137 0.6805 -0.5421

JOB |

Energies

Energy Value Units
SCF Done: -770.646548293 Eh
Zero-point correction 0.292927 Eh
Thermal correction to Energy 0.307591 Eh
Thermal correction to Enthalpy 0.308536 Eh
Thermal correction to Gibbs Free Energy 0.252134 Eh
Sum of electronic and zero-point Energies -770.353621 Eh
Sum of electronic and thermal Energies -770.338957 Eh
Sum of electronic and thermal Enthalpies -770.338013 Eh
Sum of electronic and thermal Free Energies -770.394414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1564 -0.4345 0.2304 0.5161

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4368 -103.8118 -122.5116 1.9027 0.7120 -0.5797

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