GENERAL INFO

Title: 000052639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 23 N 5 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: -1351.75580269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4562 2.6365 -0.6737 3.0864

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.4698 -171.4707 -178.0765 14.7480 -27.7399 -1.7951

JOB |

Energies

Energy Value Units
SCF Done: -1351.75580095 Eh
Zero-point correction 0.435294 Eh
Thermal correction to Energy 0.462112 Eh
Thermal correction to Enthalpy 0.463056 Eh
Thermal correction to Gibbs Free Energy 0.374207 Eh
Sum of electronic and zero-point Energies -1351.320507 Eh
Sum of electronic and thermal Energies -1351.293689 Eh
Sum of electronic and thermal Enthalpies -1351.292744 Eh
Sum of electronic and thermal Free Energies -1351.381594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5102 2.5905 -0.7312 3.0864

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.2312 -171.4257 -178.8353 13.4777 -28.3337 -2.2968

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