GENERAL INFO

Title: 000067570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16
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: -770.715814753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4134 -0.7769 0.0000 0.8800

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2382 -100.0897 -125.3240 1.4014 0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -770.715807688 Eh
Zero-point correction 0.292472 Eh
Thermal correction to Energy 0.307967 Eh
Thermal correction to Enthalpy 0.308911 Eh
Thermal correction to Gibbs Free Energy 0.250546 Eh
Sum of electronic and zero-point Energies -770.423336 Eh
Sum of electronic and thermal Energies -770.407841 Eh
Sum of electronic and thermal Enthalpies -770.406897 Eh
Sum of electronic and thermal Free Energies -770.465262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4283 0.7687 0.0000 0.8800

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2215 -100.2389 -125.3232 -1.3631 0.0000 0.0002

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