GENERAL INFO

Title: 000153581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 14
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: -807.544827992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0993 0.3359 0.0004 2.1260

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4978 -102.9363 -130.3602 0.1921 0.0007 0.0110

JOB |

Energies

Energy Value Units
SCF Done: -807.544819241 Eh
Zero-point correction 0.276511 Eh
Thermal correction to Energy 0.291343 Eh
Thermal correction to Enthalpy 0.292288 Eh
Thermal correction to Gibbs Free Energy 0.235630 Eh
Sum of electronic and zero-point Energies -807.268308 Eh
Sum of electronic and thermal Energies -807.253476 Eh
Sum of electronic and thermal Enthalpies -807.252532 Eh
Sum of electronic and thermal Free Energies -807.309189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0969 0.3504 0.0005 2.1260

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6144 -102.9729 -130.3602 0.2866 -0.0035 0.0027

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