GENERAL INFO

Title: 000148658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -769.456029478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4869 0.6208 0.0660 0.7917

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4619 -101.0224 -123.5180 1.1912 0.2476 0.1905

JOB |

Energies

Energy Value Units
SCF Done: -769.456029443 Eh
Zero-point correction 0.270516 Eh
Thermal correction to Energy 0.284555 Eh
Thermal correction to Enthalpy 0.285500 Eh
Thermal correction to Gibbs Free Energy 0.230427 Eh
Sum of electronic and zero-point Energies -769.185513 Eh
Sum of electronic and thermal Energies -769.171474 Eh
Sum of electronic and thermal Enthalpies -769.170530 Eh
Sum of electronic and thermal Free Energies -769.225602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4905 -0.6184 0.0614 0.7917

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4337 -101.0089 -123.5188 1.2159 -0.2769 -0.0476

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