GENERAL INFO

Title: 000184944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 3 O 1
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: -897.468800955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1100 -4.8097 2.2802 7.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0161 -136.1787 -118.2691 -3.7776 4.7015 -2.4117

JOB |

Energies

Energy Value Units
SCF Done: -897.468798671 Eh
Zero-point correction 0.322456 Eh
Thermal correction to Energy 0.342768 Eh
Thermal correction to Enthalpy 0.343712 Eh
Thermal correction to Gibbs Free Energy 0.271948 Eh
Sum of electronic and zero-point Energies -897.146343 Eh
Sum of electronic and thermal Energies -897.126031 Eh
Sum of electronic and thermal Enthalpies -897.125087 Eh
Sum of electronic and thermal Free Energies -897.196850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0137 -4.8889 -2.3247 7.3785

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5501 -136.9441 -118.5988 1.3786 6.1114 1.2664

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