GENERAL INFO

Title: 000015159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 18
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: -1000.21775135 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
-125.9357 -144.4063 -145.4594 0.0020 -0.0001 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -1000.21775135 Eh
Zero-point correction 0.349263 Eh
Thermal correction to Energy 0.367152 Eh
Thermal correction to Enthalpy 0.368096 Eh
Thermal correction to Gibbs Free Energy 0.303250 Eh
Sum of electronic and zero-point Energies -999.868488 Eh
Sum of electronic and thermal Energies -999.850599 Eh
Sum of electronic and thermal Enthalpies -999.849655 Eh
Sum of electronic and thermal Free Energies -999.914501 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
-125.9357 -144.4063 -145.4594 0.0000 -0.0001 -0.0036

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