GENERAL INFO

Title: 000003162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2110
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: -844.554887847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7436 1.5638 -1.8355 2.9757

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9376 -109.1110 -120.2092 0.0734 -3.9098 0.3713

JOB |

Energies

Energy Value Units
SCF Done: -844.554844188 Eh
Zero-point correction 0.351845 Eh
Thermal correction to Energy 0.371895 Eh
Thermal correction to Enthalpy 0.372839 Eh
Thermal correction to Gibbs Free Energy 0.300309 Eh
Sum of electronic and zero-point Energies -844.202999 Eh
Sum of electronic and thermal Energies -844.182950 Eh
Sum of electronic and thermal Enthalpies -844.182006 Eh
Sum of electronic and thermal Free Energies -844.254535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6138 1.7459 -1.7893 2.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9389 -109.1274 -120.5627 -0.6669 -3.1190 -0.6212

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