GENERAL INFO

Title: 000072812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 16 N 2
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: -1032.26994732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.7931 0.0002 4.7931

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4570 -153.0296 -141.4273 -0.0002 0.0035 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -1032.26994733 Eh
Zero-point correction 0.324977 Eh
Thermal correction to Energy 0.342666 Eh
Thermal correction to Enthalpy 0.343610 Eh
Thermal correction to Gibbs Free Energy 0.278454 Eh
Sum of electronic and zero-point Energies -1031.944970 Eh
Sum of electronic and thermal Energies -1031.927281 Eh
Sum of electronic and thermal Enthalpies -1031.926337 Eh
Sum of electronic and thermal Free Energies -1031.991493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.7931 0.0002 4.7931

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4570 -153.3394 -141.4273 0.0000 0.0035 -0.0029

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