GENERAL INFO

Title: 000257198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21N3O3
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: -1163.18162259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6396 3.5206 -2.7227 8.8414

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2514 -147.6091 -152.9761 -27.1285 9.1129 1.9740

JOB |

Energies

Energy Value Units
SCF Done: -1163.18162970 Eh
Zero-point correction 0.374264 Eh
Thermal correction to Energy 0.397762 Eh
Thermal correction to Enthalpy 0.398706 Eh
Thermal correction to Gibbs Free Energy 0.318198 Eh
Sum of electronic and zero-point Energies -1162.807366 Eh
Sum of electronic and thermal Energies -1162.783868 Eh
Sum of electronic and thermal Enthalpies -1162.782924 Eh
Sum of electronic and thermal Free Energies -1162.863432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6694 2.9595 -3.2554 8.8418

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8727 -147.9009 -151.8720 -23.7118 13.7267 -0.3076

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