GENERAL INFO

Title: 000188800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117519
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: -919.774122322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2913 2.4734 -3.6121 6.1303

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0061 -112.4737 -129.6259 1.1387 8.3795 -0.2018

JOB |

Energies

Energy Value Units
SCF Done: -919.774102474 Eh
Zero-point correction 0.358302 Eh
Thermal correction to Energy 0.379463 Eh
Thermal correction to Enthalpy 0.380407 Eh
Thermal correction to Gibbs Free Energy 0.304805 Eh
Sum of electronic and zero-point Energies -919.415800 Eh
Sum of electronic and thermal Energies -919.394640 Eh
Sum of electronic and thermal Enthalpies -919.393696 Eh
Sum of electronic and thermal Free Energies -919.469298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3718 2.3361 3.6069 6.1302

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3785 -112.5760 -130.2190 -1.9361 8.0974 0.2459

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