GENERAL INFO

Title: 000182823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 28 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: -1300.08478759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1906 5.8732 1.9780 6.2002

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6650 -179.9845 -184.5834 -2.2311 -0.7501 4.9588

JOB |

Energies

Energy Value Units
SCF Done: -1300.08471360 Eh
Zero-point correction 0.484272 Eh
Thermal correction to Energy 0.511984 Eh
Thermal correction to Enthalpy 0.512929 Eh
Thermal correction to Gibbs Free Energy 0.422607 Eh
Sum of electronic and zero-point Energies -1299.600441 Eh
Sum of electronic and thermal Energies -1299.572729 Eh
Sum of electronic and thermal Enthalpies -1299.571785 Eh
Sum of electronic and thermal Free Energies -1299.662107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3031 6.0238 1.4386 6.2007

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9863 -179.7347 -185.4199 -4.6470 -0.9266 4.4304

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