GENERAL INFO

Title: 000063452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43688
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: -1300.05207508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9248 -3.1638 1.1654 4.4634

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.4827 -165.3368 -183.9185 16.0218 -12.7541 10.4028

JOB |

Energies

Energy Value Units
SCF Done: -1300.05209396 Eh
Zero-point correction 0.488315 Eh
Thermal correction to Energy 0.514873 Eh
Thermal correction to Enthalpy 0.515817 Eh
Thermal correction to Gibbs Free Energy 0.427435 Eh
Sum of electronic and zero-point Energies -1299.563779 Eh
Sum of electronic and thermal Energies -1299.537221 Eh
Sum of electronic and thermal Enthalpies -1299.536276 Eh
Sum of electronic and thermal Free Energies -1299.624659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8708 3.2024 1.1932 4.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.1993 -165.5271 -184.1038 17.0761 12.6789 -10.3490

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