GENERAL INFO

Title: 000153593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98149
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: -1298.89573771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5888 0.2044 0.4759 0.7842

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4213 -138.5702 -188.2841 5.2921 3.6183 -9.6300

JOB |

Energies

Energy Value Units
SCF Done: -1298.89573063 Eh
Zero-point correction 0.462558 Eh
Thermal correction to Energy 0.489923 Eh
Thermal correction to Enthalpy 0.490867 Eh
Thermal correction to Gibbs Free Energy 0.402515 Eh
Sum of electronic and zero-point Energies -1298.433172 Eh
Sum of electronic and thermal Energies -1298.405808 Eh
Sum of electronic and thermal Enthalpies -1298.404864 Eh
Sum of electronic and thermal Free Energies -1298.493215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5919 -0.1283 -0.4980 0.7841

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7085 -137.0854 -189.3904 -0.9313 -4.3590 -6.3132

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