GENERAL INFO

Title: 000121648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18
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: -771.866161510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.1852 -0.1842 0.2611

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4650 -111.5096 -117.6740 -0.0343 0.0726 3.4527

JOB |

Energies

Energy Value Units
SCF Done: -771.866157149 Eh
Zero-point correction 0.313589 Eh
Thermal correction to Energy 0.330196 Eh
Thermal correction to Enthalpy 0.331140 Eh
Thermal correction to Gibbs Free Energy 0.265749 Eh
Sum of electronic and zero-point Energies -771.552568 Eh
Sum of electronic and thermal Energies -771.535961 Eh
Sum of electronic and thermal Enthalpies -771.535017 Eh
Sum of electronic and thermal Free Energies -771.600408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 -0.2037 -0.1630 0.2609

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4614 -110.8297 -118.3505 -0.0103 -0.0174 2.7057

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