GENERAL INFO

Title: 000153031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98439
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: -769.512302440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4448 0.4396 0.0811 0.6306

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5419 -99.3020 -123.1364 -1.9520 0.3829 0.5523

JOB |

Energies

Energy Value Units
SCF Done: -769.512285393 Eh
Zero-point correction 0.272960 Eh
Thermal correction to Energy 0.286449 Eh
Thermal correction to Enthalpy 0.287393 Eh
Thermal correction to Gibbs Free Energy 0.233570 Eh
Sum of electronic and zero-point Energies -769.239325 Eh
Sum of electronic and thermal Energies -769.225837 Eh
Sum of electronic and thermal Enthalpies -769.224893 Eh
Sum of electronic and thermal Free Energies -769.278715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4643 -0.4209 0.0713 0.6308

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4140 -99.4930 -123.1516 -1.9091 -0.4152 -0.0086

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