GENERAL INFO

Title: 000054707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 N 4 O 3
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: -1335.02215413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9526 4.9685 2.7303 6.9112

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0505 -181.1051 -171.5931 2.5338 0.7421 -2.7706

JOB |

Energies

Energy Value Units
SCF Done: -1335.02216529 Eh
Zero-point correction 0.451248 Eh
Thermal correction to Energy 0.480263 Eh
Thermal correction to Enthalpy 0.481207 Eh
Thermal correction to Gibbs Free Energy 0.388571 Eh
Sum of electronic and zero-point Energies -1334.570918 Eh
Sum of electronic and thermal Energies -1334.541903 Eh
Sum of electronic and thermal Enthalpies -1334.540959 Eh
Sum of electronic and thermal Free Energies -1334.633594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9411 -4.5584 3.3834 6.9108

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4169 -172.7765 -174.8112 0.0609 1.8175 2.6902

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