GENERAL INFO

Title: 000067449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41278
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: -999.053196681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1144 -130.5588 -155.2618 0.0000 -0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -999.053196681 Eh
Zero-point correction 0.329730 Eh
Thermal correction to Energy 0.347480 Eh
Thermal correction to Enthalpy 0.348424 Eh
Thermal correction to Gibbs Free Energy 0.285047 Eh
Sum of electronic and zero-point Energies -998.723467 Eh
Sum of electronic and thermal Energies -998.705716 Eh
Sum of electronic and thermal Enthalpies -998.704772 Eh
Sum of electronic and thermal Free Energies -998.768150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1144 -130.5588 -155.2618 0.0000 -0.0002 0.0002

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