GENERAL INFO

Title: 000002401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 26 N 4 O 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: -1412.12467547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3747 5.9078 -2.2301 8.2924

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1416 -192.6525 -179.1500 0.2110 -8.2389 -10.0107

JOB |

Energies

Energy Value Units
SCF Done: -1412.12462478 Eh
Zero-point correction 0.476153 Eh
Thermal correction to Energy 0.503729 Eh
Thermal correction to Enthalpy 0.504673 Eh
Thermal correction to Gibbs Free Energy 0.415952 Eh
Sum of electronic and zero-point Energies -1411.648471 Eh
Sum of electronic and thermal Energies -1411.620896 Eh
Sum of electronic and thermal Enthalpies -1411.619951 Eh
Sum of electronic and thermal Free Energies -1411.708673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2684 -5.3727 -0.7886 8.2934

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1066 -181.1724 -191.3487 5.8119 5.3878 11.5256

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