GENERAL INFO

Title: 000006001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3933
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: -770.695554853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0824 -0.0982 -0.0341 0.1326

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7171 -100.4736 -124.2309 0.4408 0.5403 -1.3783

JOB |

Energies

Energy Value Units
SCF Done: -770.695546322 Eh
Zero-point correction 0.292669 Eh
Thermal correction to Energy 0.308035 Eh
Thermal correction to Enthalpy 0.308979 Eh
Thermal correction to Gibbs Free Energy 0.250934 Eh
Sum of electronic and zero-point Energies -770.402877 Eh
Sum of electronic and thermal Energies -770.387512 Eh
Sum of electronic and thermal Enthalpies -770.386567 Eh
Sum of electronic and thermal Free Energies -770.444613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0833 0.0965 -0.0362 0.1325

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7120 -100.4304 -124.2818 0.4485 -0.5106 0.8669

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