GENERAL INFO

Title: 000292236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181265
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: -918.457263717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6673 3.1463 -1.1699 6.5869

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6772 -117.7344 -121.7156 -5.7861 2.9738 -1.4320

JOB |

Energies

Energy Value Units
SCF Done: -918.457290455 Eh
Zero-point correction 0.338755 Eh
Thermal correction to Energy 0.356139 Eh
Thermal correction to Enthalpy 0.357083 Eh
Thermal correction to Gibbs Free Energy 0.294529 Eh
Sum of electronic and zero-point Energies -918.118536 Eh
Sum of electronic and thermal Energies -918.101152 Eh
Sum of electronic and thermal Enthalpies -918.100208 Eh
Sum of electronic and thermal Free Energies -918.162762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8123 -2.8697 -1.1701 6.5869

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6342 -117.2883 -121.7280 -4.2470 -2.9365 1.5579

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