GENERAL INFO

Title: 000041513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 2 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: -919.677582578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7115 2.0421 -1.0168 2.3896

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9969 -123.5270 -132.1852 3.2736 7.7715 -6.3435

JOB |

Energies

Energy Value Units
SCF Done: -919.677473497 Eh
Zero-point correction 0.359171 Eh
Thermal correction to Energy 0.378230 Eh
Thermal correction to Enthalpy 0.379174 Eh
Thermal correction to Gibbs Free Energy 0.309591 Eh
Sum of electronic and zero-point Energies -919.318302 Eh
Sum of electronic and thermal Energies -919.299244 Eh
Sum of electronic and thermal Enthalpies -919.298300 Eh
Sum of electronic and thermal Free Energies -919.367883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7511 1.9794 -1.1076 2.3893

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5504 -124.6235 -130.8024 4.0832 8.4106 -6.5278

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