GENERAL INFO

Title: 000141434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 3 O 2
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: -1009.35859892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5161 -0.1818 -3.3271 8.2216

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3010 -130.7175 -141.2628 16.6444 -3.7127 -12.7506

JOB |

Energies

Energy Value Units
SCF Done: -1009.35864303 Eh
Zero-point correction 0.309802 Eh
Thermal correction to Energy 0.330406 Eh
Thermal correction to Enthalpy 0.331350 Eh
Thermal correction to Gibbs Free Energy 0.258153 Eh
Sum of electronic and zero-point Energies -1009.048841 Eh
Sum of electronic and thermal Energies -1009.028237 Eh
Sum of electronic and thermal Enthalpies -1009.027293 Eh
Sum of electronic and thermal Free Energies -1009.100490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5785 -0.7929 -3.0852 8.2208

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4483 -124.5226 -147.4861 16.8567 -0.9232 8.0452

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