GENERAL INFO

Title: 000176867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 24 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: -1037.04658698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4238 -0.0251 0.6414 2.5074

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6664 -132.9349 -158.5260 8.6461 2.3197 -0.2974

JOB |

Energies

Energy Value Units
SCF Done: -1037.04657439 Eh
Zero-point correction 0.414220 Eh
Thermal correction to Energy 0.436664 Eh
Thermal correction to Enthalpy 0.437608 Eh
Thermal correction to Gibbs Free Energy 0.358232 Eh
Sum of electronic and zero-point Energies -1036.632354 Eh
Sum of electronic and thermal Energies -1036.609910 Eh
Sum of electronic and thermal Enthalpies -1036.608966 Eh
Sum of electronic and thermal Free Energies -1036.688342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4227 -0.1614 0.6251 2.5073

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8423 -132.4536 -158.4277 7.4445 3.0332 1.7770

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