GENERAL INFO

Title: 000138669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 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: -1450.16375318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4064 -5.6365 -1.9299 5.9716

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.1263 -196.9313 -184.3531 -8.4098 8.5471 -4.9386

JOB |

Energies

Energy Value Units
SCF Done: -1450.16368263 Eh
Zero-point correction 0.477733 Eh
Thermal correction to Energy 0.506792 Eh
Thermal correction to Enthalpy 0.507737 Eh
Thermal correction to Gibbs Free Energy 0.412856 Eh
Sum of electronic and zero-point Energies -1449.685950 Eh
Sum of electronic and thermal Energies -1449.656890 Eh
Sum of electronic and thermal Enthalpies -1449.655946 Eh
Sum of electronic and thermal Free Energies -1449.750826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1921 5.8970 0.9227 5.9718

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.4525 -197.1572 -182.3142 6.4117 -8.8472 -3.2106

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