GENERAL INFO

Title: 000039647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26141
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: -844.615035413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6923 3.6362 -0.8380 3.7952

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1901 -113.1344 -123.5692 5.4200 -0.5082 -3.6671

JOB |

Energies

Energy Value Units
SCF Done: -844.615033365 Eh
Zero-point correction 0.354243 Eh
Thermal correction to Energy 0.374252 Eh
Thermal correction to Enthalpy 0.375196 Eh
Thermal correction to Gibbs Free Energy 0.301995 Eh
Sum of electronic and zero-point Energies -844.260790 Eh
Sum of electronic and thermal Energies -844.240781 Eh
Sum of electronic and thermal Enthalpies -844.239837 Eh
Sum of electronic and thermal Free Energies -844.313038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6833 -3.6906 0.5628 3.7953

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7133 -112.2823 -124.7049 3.9049 -1.6723 -0.7006

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