GENERAL INFO

Title: 000296709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H18N2
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: -1109.55232199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.3543 0.0000 0.3543

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6683 -150.8488 -149.7275 -0.0005 1.9626 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1109.55232142 Eh
Zero-point correction 0.358135 Eh
Thermal correction to Energy 0.379478 Eh
Thermal correction to Enthalpy 0.380423 Eh
Thermal correction to Gibbs Free Energy 0.306928 Eh
Sum of electronic and zero-point Energies -1109.194187 Eh
Sum of electronic and thermal Energies -1109.172843 Eh
Sum of electronic and thermal Enthalpies -1109.171899 Eh
Sum of electronic and thermal Free Energies -1109.245394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3543 0.0000 0.3543

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5322 -150.8573 -149.8654 -0.0001 -1.6074 0.0001

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