GENERAL INFO

Title: 000074290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 20
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: -1039.40051078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0051 0.0017 0.0156 0.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1300 -142.4984 -153.1844 -0.3270 -0.9543 -0.5944

JOB |

Energies

Energy Value Units
SCF Done: -1039.40045536 Eh
Zero-point correction 0.374899 Eh
Thermal correction to Energy 0.396827 Eh
Thermal correction to Enthalpy 0.397772 Eh
Thermal correction to Gibbs Free Energy 0.320877 Eh
Sum of electronic and zero-point Energies -1039.025556 Eh
Sum of electronic and thermal Energies -1039.003628 Eh
Sum of electronic and thermal Enthalpies -1039.002684 Eh
Sum of electronic and thermal Free Energies -1039.079579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0040 0.0157 -0.0008 0.0162

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0435 -153.2798 -142.4905 0.0335 -0.0600 -0.2115

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