GENERAL INFO

Title: 000003846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 24 N 6 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: -1482.17386798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9871 -0.5328 4.0411 4.1939

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2595 -190.8535 -189.7472 -0.5133 8.7531 5.0666

JOB |

Energies

Energy Value Units
SCF Done: -1482.17385635 Eh
Zero-point correction 0.452875 Eh
Thermal correction to Energy 0.482414 Eh
Thermal correction to Enthalpy 0.483358 Eh
Thermal correction to Gibbs Free Energy 0.387528 Eh
Sum of electronic and zero-point Energies -1481.720982 Eh
Sum of electronic and thermal Energies -1481.691442 Eh
Sum of electronic and thermal Enthalpies -1481.690498 Eh
Sum of electronic and thermal Free Energies -1481.786328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3004 1.4278 3.7225 4.1937

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7773 -192.7078 -185.9784 -6.2103 -9.1680 -3.3475

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