GENERAL INFO

Title: 000023148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 1 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: -864.456810923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7378 -0.7609 -0.3522 1.9295

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8941 -121.3935 -107.3667 -10.9002 2.0030 5.0281

JOB |

Energies

Energy Value Units
SCF Done: -864.456721456 Eh
Zero-point correction 0.340879 Eh
Thermal correction to Energy 0.359520 Eh
Thermal correction to Enthalpy 0.360464 Eh
Thermal correction to Gibbs Free Energy 0.294515 Eh
Sum of electronic and zero-point Energies -864.115843 Eh
Sum of electronic and thermal Energies -864.097202 Eh
Sum of electronic and thermal Enthalpies -864.096258 Eh
Sum of electronic and thermal Free Energies -864.162207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7614 -0.7786 0.1167 1.9294

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6985 -118.2969 -110.3309 10.1735 4.4880 -7.7641

Report data Creative Commons License
This HTML file Creative Commons License