GENERAL INFO

Title: 000193834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 1 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: -789.304017697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9883 3.4420 -0.0991 3.5824

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6223 -112.2183 -115.9019 -14.7203 6.1527 3.6989

JOB |

Energies

Energy Value Units
SCF Done: -789.304023857 Eh
Zero-point correction 0.336925 Eh
Thermal correction to Energy 0.355245 Eh
Thermal correction to Enthalpy 0.356190 Eh
Thermal correction to Gibbs Free Energy 0.288953 Eh
Sum of electronic and zero-point Energies -788.967098 Eh
Sum of electronic and thermal Energies -788.948779 Eh
Sum of electronic and thermal Enthalpies -788.947834 Eh
Sum of electronic and thermal Free Energies -789.015071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9097 3.4603 0.1762 3.5822

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3588 -111.4758 -116.3994 13.9354 6.4100 -3.7893

Report data Creative Commons License
This HTML file Creative Commons License