GENERAL INFO

Title: 000207803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 26 N 4 O 1
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: -1298.82247092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6273 3.2736 -2.0745 4.6822

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9243 -176.4855 -175.5169 11.7750 -0.3373 -5.7640

JOB |

Energies

Energy Value Units
SCF Done: -1298.82241675 Eh
Zero-point correction 0.457632 Eh
Thermal correction to Energy 0.486345 Eh
Thermal correction to Enthalpy 0.487289 Eh
Thermal correction to Gibbs Free Energy 0.394289 Eh
Sum of electronic and zero-point Energies -1298.364785 Eh
Sum of electronic and thermal Energies -1298.336071 Eh
Sum of electronic and thermal Enthalpies -1298.335127 Eh
Sum of electronic and thermal Free Energies -1298.428127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8521 3.7106 0.1406 4.6822

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9011 -167.8350 -180.6729 8.9250 6.8487 -0.9803

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