GENERAL INFO

Title: 000235438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N3O
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: -859.457635474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8187 -3.7803 1.2424 4.3751

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7538 -115.9101 -123.9097 -2.8143 2.2062 0.1143

JOB |

Energies

Energy Value Units
SCF Done: -859.457636357 Eh
Zero-point correction 0.323178 Eh
Thermal correction to Energy 0.340838 Eh
Thermal correction to Enthalpy 0.341783 Eh
Thermal correction to Gibbs Free Energy 0.275420 Eh
Sum of electronic and zero-point Energies -859.134459 Eh
Sum of electronic and thermal Energies -859.116798 Eh
Sum of electronic and thermal Enthalpies -859.115854 Eh
Sum of electronic and thermal Free Energies -859.182216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9089 3.9070 0.4820 4.3750

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5954 -116.0246 -123.5888 -1.8943 -1.4868 -1.8887

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