GENERAL INFO

Title: 000176171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106828
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: -789.239476528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2514 -3.9294 0.6020 3.9832

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4761 -111.6191 -114.0194 -1.2146 0.2366 -0.9238

JOB |

Energies

Energy Value Units
SCF Done: -789.239512071 Eh
Zero-point correction 0.337374 Eh
Thermal correction to Energy 0.355376 Eh
Thermal correction to Enthalpy 0.356320 Eh
Thermal correction to Gibbs Free Energy 0.290254 Eh
Sum of electronic and zero-point Energies -788.902138 Eh
Sum of electronic and thermal Energies -788.884136 Eh
Sum of electronic and thermal Enthalpies -788.883192 Eh
Sum of electronic and thermal Free Energies -788.949258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2121 3.9388 0.5545 3.9833

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5047 -111.7325 -114.3404 1.2514 0.0874 -0.1727

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