GENERAL INFO

Title: 000181869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105891
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: -770.729907864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0142 0.0001 0.0000 1.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5410 -103.3821 -122.9846 -0.0001 0.0003 -0.3944

JOB |

Energies

Energy Value Units
SCF Done: -770.729908485 Eh
Zero-point correction 0.295745 Eh
Thermal correction to Energy 0.309776 Eh
Thermal correction to Enthalpy 0.310720 Eh
Thermal correction to Gibbs Free Energy 0.255736 Eh
Sum of electronic and zero-point Energies -770.434163 Eh
Sum of electronic and thermal Energies -770.420133 Eh
Sum of electronic and thermal Enthalpies -770.419189 Eh
Sum of electronic and thermal Free Energies -770.474172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0142 0.0000 0.0000 1.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7718 -103.3812 -122.9855 0.0000 -0.0002 0.3702

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