GENERAL INFO

Title: 000299991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H20N2
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: -1034.63525877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3541 -0.8537 1.7266 1.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5430 -146.7174 -136.2827 -2.2192 -0.9530 0.0147

JOB |

Energies

Energy Value Units
SCF Done: -1034.63519486 Eh
Zero-point correction 0.369094 Eh
Thermal correction to Energy 0.390043 Eh
Thermal correction to Enthalpy 0.390988 Eh
Thermal correction to Gibbs Free Energy 0.318291 Eh
Sum of electronic and zero-point Energies -1034.266101 Eh
Sum of electronic and thermal Energies -1034.245151 Eh
Sum of electronic and thermal Enthalpies -1034.244207 Eh
Sum of electronic and thermal Free Energies -1034.316903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2131 0.6616 -1.8307 1.9582

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1150 -145.9163 -136.5229 3.1284 0.5892 1.2944

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