GENERAL INFO

Title: 000055754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36937
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: -897.520274441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3115 -0.1883 2.9186 6.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9664 -114.2375 -122.7146 7.6874 -3.1751 4.2483

JOB |

Energies

Energy Value Units
SCF Done: -897.520313784 Eh
Zero-point correction 0.329845 Eh
Thermal correction to Energy 0.347563 Eh
Thermal correction to Enthalpy 0.348507 Eh
Thermal correction to Gibbs Free Energy 0.282914 Eh
Sum of electronic and zero-point Energies -897.190469 Eh
Sum of electronic and thermal Energies -897.172751 Eh
Sum of electronic and thermal Enthalpies -897.171807 Eh
Sum of electronic and thermal Free Energies -897.237400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4168 2.2298 1.4966 6.9561

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6745 -117.3267 -126.8492 10.5476 -5.7523 5.4951

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