GENERAL INFO

Title: 000041219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -809.961103943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4156 -0.2969 0.1410 0.5299

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6561 -108.8978 -131.6524 0.7782 1.1928 2.7991

JOB |

Energies

Energy Value Units
SCF Done: -809.961120872 Eh
Zero-point correction 0.320937 Eh
Thermal correction to Energy 0.337652 Eh
Thermal correction to Enthalpy 0.338596 Eh
Thermal correction to Gibbs Free Energy 0.276401 Eh
Sum of electronic and zero-point Energies -809.640184 Eh
Sum of electronic and thermal Energies -809.623469 Eh
Sum of electronic and thermal Enthalpies -809.622525 Eh
Sum of electronic and thermal Free Energies -809.684720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4255 -0.2832 0.1391 0.5297

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7237 -109.0359 -131.6045 0.5910 1.2665 2.9899

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