GENERAL INFO

Title: 000294541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H16N2
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: -1032.27348519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2332 0.5382 0.0001 0.5865

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2417 -146.1993 -141.8001 4.8975 0.0007 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1032.27349552 Eh
Zero-point correction 0.324737 Eh
Thermal correction to Energy 0.342393 Eh
Thermal correction to Enthalpy 0.343337 Eh
Thermal correction to Gibbs Free Energy 0.278400 Eh
Sum of electronic and zero-point Energies -1031.948759 Eh
Sum of electronic and thermal Energies -1031.931103 Eh
Sum of electronic and thermal Enthalpies -1031.930159 Eh
Sum of electronic and thermal Free Energies -1031.995096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2294 0.5398 0.0001 0.5865

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1621 -146.2802 -141.8000 4.7076 0.0007 -0.0011

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