GENERAL INFO

Title: 000166511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103598
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: -1032.21061077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2407 6.1123 -5.3661 9.1728

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4754 -159.5805 -161.0286 -16.1363 7.9456 0.3510

JOB |

Energies

Energy Value Units
SCF Done: -1032.21056033 Eh
Zero-point correction 0.320222 Eh
Thermal correction to Energy 0.342439 Eh
Thermal correction to Enthalpy 0.343384 Eh
Thermal correction to Gibbs Free Energy 0.264572 Eh
Sum of electronic and zero-point Energies -1031.890338 Eh
Sum of electronic and thermal Energies -1031.868121 Eh
Sum of electronic and thermal Enthalpies -1031.867177 Eh
Sum of electronic and thermal Free Energies -1031.945988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2296 -8.1396 0.0053 9.1729

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1008 -159.2192 -160.4924 17.2151 3.4425 0.0054

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