GENERAL INFO

Title: 000028037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18165
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: -807.597125620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6864 0.0432 0.0015 0.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2638 -104.1159 -130.1212 0.1281 0.0281 -0.3280

JOB |

Energies

Energy Value Units
SCF Done: -807.597122555 Eh
Zero-point correction 0.277386 Eh
Thermal correction to Energy 0.292291 Eh
Thermal correction to Enthalpy 0.293235 Eh
Thermal correction to Gibbs Free Energy 0.235489 Eh
Sum of electronic and zero-point Energies -807.319736 Eh
Sum of electronic and thermal Energies -807.304832 Eh
Sum of electronic and thermal Enthalpies -807.303888 Eh
Sum of electronic and thermal Free Energies -807.361634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6866 -0.0398 0.0016 0.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3349 -104.1138 -130.1251 0.0950 -0.0109 -0.0011

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