GENERAL INFO

Title: 000185736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110932
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: -999.053223724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0350 -0.0316 -0.0727 0.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8801 -129.5264 -155.4132 0.3367 -4.5497 -3.1823

JOB |

Energies

Energy Value Units
SCF Done: -999.053228122 Eh
Zero-point correction 0.329336 Eh
Thermal correction to Energy 0.347127 Eh
Thermal correction to Enthalpy 0.348071 Eh
Thermal correction to Gibbs Free Energy 0.284447 Eh
Sum of electronic and zero-point Energies -998.723892 Eh
Sum of electronic and thermal Energies -998.706101 Eh
Sum of electronic and thermal Enthalpies -998.705157 Eh
Sum of electronic and thermal Free Energies -998.768781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0343 -0.0307 0.0733 0.0866

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7944 -129.4553 -155.5697 -0.4172 -4.2776 2.8750

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