GENERAL INFO

Title: 000211884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21N3O2
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: -1126.06055895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5408 0.2011 0.3653 4.5599

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4101 -156.7419 -148.7127 -5.4006 -3.2083 0.5314

JOB |

Energies

Energy Value Units
SCF Done: -1126.06030704 Eh
Zero-point correction 0.378205 Eh
Thermal correction to Energy 0.399316 Eh
Thermal correction to Enthalpy 0.400260 Eh
Thermal correction to Gibbs Free Energy 0.327153 Eh
Sum of electronic and zero-point Energies -1125.682102 Eh
Sum of electronic and thermal Energies -1125.660991 Eh
Sum of electronic and thermal Enthalpies -1125.660047 Eh
Sum of electronic and thermal Free Energies -1125.733154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5168 0.4872 0.4046 4.5610

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2198 -156.9357 -149.1140 -3.6735 -1.7551 1.5075

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