GENERAL INFO

Title: 000063509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 21 N 3 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: -1429.53288491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3666 -1.4849 0.3246 3.6938

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.0496 -163.6088 -182.6631 -6.7979 -11.6335 4.7099

JOB |

Energies

Energy Value Units
SCF Done: -1429.53289237 Eh
Zero-point correction 0.414577 Eh
Thermal correction to Energy 0.441640 Eh
Thermal correction to Enthalpy 0.442584 Eh
Thermal correction to Gibbs Free Energy 0.355889 Eh
Sum of electronic and zero-point Energies -1429.118315 Eh
Sum of electronic and thermal Energies -1429.091253 Eh
Sum of electronic and thermal Enthalpies -1429.090309 Eh
Sum of electronic and thermal Free Energies -1429.177004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6834 0.2526 -0.1048 3.6936

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.6873 -163.8948 -186.2466 -10.5390 -10.7752 -7.0220

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