GENERAL INFO

Title: 000263924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167323
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: -1034.63022400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 1.4628 -0.0008 1.4628

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4563 -154.6255 -136.3251 -0.0356 0.7933 0.0086

JOB |

Energies

Energy Value Units
SCF Done: -1034.63025718 Eh
Zero-point correction 0.366867 Eh
Thermal correction to Energy 0.388639 Eh
Thermal correction to Enthalpy 0.389584 Eh
Thermal correction to Gibbs Free Energy 0.314266 Eh
Sum of electronic and zero-point Energies -1034.263390 Eh
Sum of electronic and thermal Energies -1034.241618 Eh
Sum of electronic and thermal Enthalpies -1034.240674 Eh
Sum of electronic and thermal Free Energies -1034.315991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -1.4629 1.4629

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4124 -136.3721 -154.4133 -0.2583 -0.0012 0.0003

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