GENERAL INFO

Title: 000026566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16896
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: -770.692100952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0012 -0.0010 0.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0948 -99.0444 -125.3307 -0.6664 -0.0007 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -770.692124553 Eh
Zero-point correction 0.293983 Eh
Thermal correction to Energy 0.307335 Eh
Thermal correction to Enthalpy 0.308279 Eh
Thermal correction to Gibbs Free Energy 0.254941 Eh
Sum of electronic and zero-point Energies -770.398141 Eh
Sum of electronic and thermal Energies -770.384790 Eh
Sum of electronic and thermal Enthalpies -770.383845 Eh
Sum of electronic and thermal Free Energies -770.437183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0012 0.0010 0.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0688 -99.0684 -125.3313 0.7381 0.0007 0.0015

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