GENERAL INFO

Title: 000267547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N2O2
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: -918.566976395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7130 2.0046 -1.1867 2.8916

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2547 -123.5650 -117.6431 11.3143 -0.1605 7.5168

JOB |

Energies

Energy Value Units
SCF Done: -918.566911052 Eh
Zero-point correction 0.335674 Eh
Thermal correction to Energy 0.356157 Eh
Thermal correction to Enthalpy 0.357101 Eh
Thermal correction to Gibbs Free Energy 0.283336 Eh
Sum of electronic and zero-point Energies -918.231237 Eh
Sum of electronic and thermal Energies -918.210754 Eh
Sum of electronic and thermal Enthalpies -918.209810 Eh
Sum of electronic and thermal Free Energies -918.283575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7335 1.8845 1.3435 2.8916

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6443 -122.1904 -118.9797 -11.0279 -0.6741 -7.8377

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