GENERAL INFO

Title: 000009167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 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: -999.062882116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0387 0.0000 0.0001 0.0387

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4836 -125.5130 -161.6739 -0.0001 -0.0015 0.0039

JOB |

Energies

Energy Value Units
SCF Done: -999.062882116 Eh
Zero-point correction 0.330071 Eh
Thermal correction to Energy 0.347915 Eh
Thermal correction to Enthalpy 0.348859 Eh
Thermal correction to Gibbs Free Energy 0.284195 Eh
Sum of electronic and zero-point Energies -998.732811 Eh
Sum of electronic and thermal Energies -998.714967 Eh
Sum of electronic and thermal Enthalpies -998.714023 Eh
Sum of electronic and thermal Free Energies -998.778687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0387 0.0000 0.0001 0.0387

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4831 -125.5130 -161.6739 -0.0001 0.0015 -0.0039

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