GENERAL INFO

Title: 000040361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 1 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: -863.247281008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4489 0.4152 0.6620 0.9012

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8009 -109.4065 -117.3779 2.5616 1.7276 -3.2912

JOB |

Energies

Energy Value Units
SCF Done: -863.247207492 Eh
Zero-point correction 0.319346 Eh
Thermal correction to Energy 0.337689 Eh
Thermal correction to Enthalpy 0.338634 Eh
Thermal correction to Gibbs Free Energy 0.269673 Eh
Sum of electronic and zero-point Energies -862.927861 Eh
Sum of electronic and thermal Energies -862.909518 Eh
Sum of electronic and thermal Enthalpies -862.908574 Eh
Sum of electronic and thermal Free Energies -862.977535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4384 0.2336 -0.7519 0.9012

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7211 -108.3750 -118.5827 -2.1402 2.3315 0.9059

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