GENERAL INFO

Title: 000181203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 12
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: -806.364269583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3893 0.8593 0.0001 0.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0838 -103.2910 -128.2175 4.1622 -0.0003 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -806.364290261 Eh
Zero-point correction 0.255670 Eh
Thermal correction to Energy 0.268936 Eh
Thermal correction to Enthalpy 0.269880 Eh
Thermal correction to Gibbs Free Energy 0.216682 Eh
Sum of electronic and zero-point Energies -806.108620 Eh
Sum of electronic and thermal Energies -806.095355 Eh
Sum of electronic and thermal Enthalpies -806.094410 Eh
Sum of electronic and thermal Free Energies -806.147608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4024 0.8533 -0.0001 0.9434

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9771 -103.4314 -128.2179 -4.0445 -0.0004 0.0003

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