GENERAL INFO

Title: 000164556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100542
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: -807.563265014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5510 -0.5703 0.1419 0.8056

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3009 -105.0287 -127.3393 2.5189 -3.9844 -0.1594

JOB |

Energies

Energy Value Units
SCF Done: -807.563258882 Eh
Zero-point correction 0.277200 Eh
Thermal correction to Energy 0.291621 Eh
Thermal correction to Enthalpy 0.292566 Eh
Thermal correction to Gibbs Free Energy 0.236360 Eh
Sum of electronic and zero-point Energies -807.286059 Eh
Sum of electronic and thermal Energies -807.271637 Eh
Sum of electronic and thermal Enthalpies -807.270693 Eh
Sum of electronic and thermal Free Energies -807.326899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5427 0.5803 0.1333 0.8056

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3330 -104.9262 -127.4080 2.5740 3.7535 0.0518

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