GENERAL INFO

Title: 000196071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 26 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: -1299.83723243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9007 3.3549 -0.0701 5.1455

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8671 -177.1900 -187.7729 -7.1417 0.5256 4.2113

JOB |

Energies

Energy Value Units
SCF Done: -1299.83719751 Eh
Zero-point correction 0.468540 Eh
Thermal correction to Energy 0.495933 Eh
Thermal correction to Enthalpy 0.496877 Eh
Thermal correction to Gibbs Free Energy 0.407884 Eh
Sum of electronic and zero-point Energies -1299.368657 Eh
Sum of electronic and thermal Energies -1299.341265 Eh
Sum of electronic and thermal Enthalpies -1299.340320 Eh
Sum of electronic and thermal Free Energies -1299.429313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8992 3.3573 0.0507 5.1457

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5103 -177.8242 -188.1500 6.5450 -0.3784 -4.1229

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