GENERAL INFO

Title: 000029163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22601
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: -919.737138251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0192 -0.9807 -0.0738 3.1754

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2494 -114.3831 -129.4355 -14.1061 4.7350 -4.6446

JOB |

Energies

Energy Value Units
SCF Done: -919.737220089 Eh
Zero-point correction 0.358757 Eh
Thermal correction to Energy 0.379299 Eh
Thermal correction to Enthalpy 0.380243 Eh
Thermal correction to Gibbs Free Energy 0.308785 Eh
Sum of electronic and zero-point Energies -919.378463 Eh
Sum of electronic and thermal Energies -919.357921 Eh
Sum of electronic and thermal Enthalpies -919.356977 Eh
Sum of electronic and thermal Free Energies -919.428435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0825 0.7523 -0.1187 3.1752

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6718 -116.3942 -129.6650 -14.6270 -4.8189 3.9543

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