GENERAL INFO

Title: 000208428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 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: -934.574272950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2345 2.8254 0.8621 4.3804

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5431 -124.6847 -115.6254 3.1154 -1.2554 -4.4080

JOB |

Energies

Energy Value Units
SCF Done: -934.574296318 Eh
Zero-point correction 0.321122 Eh
Thermal correction to Energy 0.342087 Eh
Thermal correction to Enthalpy 0.343031 Eh
Thermal correction to Gibbs Free Energy 0.269688 Eh
Sum of electronic and zero-point Energies -934.253175 Eh
Sum of electronic and thermal Energies -934.232209 Eh
Sum of electronic and thermal Enthalpies -934.231265 Eh
Sum of electronic and thermal Free Energies -934.304608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2036 -2.8302 0.9568 4.3805

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0721 -124.8639 -115.7964 3.2136 1.1001 4.5661

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