GENERAL INFO

Title: 000207972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 2 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: -844.565698182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5329 -2.0136 -2.7608 3.4584

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2539 -120.9855 -123.5220 -0.8173 1.9368 2.0192

JOB |

Energies

Energy Value Units
SCF Done: -844.565694792 Eh
Zero-point correction 0.352880 Eh
Thermal correction to Energy 0.373052 Eh
Thermal correction to Enthalpy 0.373996 Eh
Thermal correction to Gibbs Free Energy 0.301220 Eh
Sum of electronic and zero-point Energies -844.212815 Eh
Sum of electronic and thermal Energies -844.192643 Eh
Sum of electronic and thermal Enthalpies -844.191699 Eh
Sum of electronic and thermal Free Energies -844.264475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5721 3.3759 -0.4875 3.4586

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7326 -120.7299 -123.4393 -1.8538 0.1536 -2.0191

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