GENERAL INFO

Title: 000066268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1147.54434333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1356 2.2322 0.2304 3.0978

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2008 -152.9323 -159.0351 8.4805 -6.5488 -0.0594

JOB |

Energies

Energy Value Units
SCF Done: -1147.54434925 Eh
Zero-point correction 0.444947 Eh
Thermal correction to Energy 0.469082 Eh
Thermal correction to Enthalpy 0.470026 Eh
Thermal correction to Gibbs Free Energy 0.387497 Eh
Sum of electronic and zero-point Energies -1147.099402 Eh
Sum of electronic and thermal Energies -1147.075267 Eh
Sum of electronic and thermal Enthalpies -1147.074323 Eh
Sum of electronic and thermal Free Energies -1147.156852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2003 2.1764 -0.1353 3.0978

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9653 -152.4754 -159.4641 -8.1948 -6.5944 -0.0343

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