GENERAL INFO

Title: 000103158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 28 N 4
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: -1263.01735613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1670 -1.9801 -3.7860 4.4290

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6863 -169.0616 -171.4197 -13.7504 -4.7229 5.7411

JOB |

Energies

Energy Value Units
SCF Done: -1263.01723452 Eh
Zero-point correction 0.485652 Eh
Thermal correction to Energy 0.512810 Eh
Thermal correction to Enthalpy 0.513754 Eh
Thermal correction to Gibbs Free Energy 0.427566 Eh
Sum of electronic and zero-point Energies -1262.531583 Eh
Sum of electronic and thermal Energies -1262.504425 Eh
Sum of electronic and thermal Enthalpies -1262.503480 Eh
Sum of electronic and thermal Free Energies -1262.589668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8163 -3.4768 -2.6202 4.4294

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3187 -167.8166 -175.2758 -7.3841 0.5410 3.0032

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