GENERAL INFO

Title: 000021170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -557.433351980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1335 2.1097 3.0356 3.6991

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6438 -73.5062 -83.0468 4.5599 9.6184 -1.2009

JOB |

Energies

Energy Value Units
SCF Done: -557.433336026 Eh
Zero-point correction 0.233426 Eh
Thermal correction to Energy 0.246976 Eh
Thermal correction to Enthalpy 0.247920 Eh
Thermal correction to Gibbs Free Energy 0.193350 Eh
Sum of electronic and zero-point Energies -557.199910 Eh
Sum of electronic and thermal Energies -557.186360 Eh
Sum of electronic and thermal Enthalpies -557.185416 Eh
Sum of electronic and thermal Free Energies -557.239986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2018 2.4695 -2.7472 3.6995

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7388 -72.6871 -83.6970 -5.8985 8.2758 1.8961

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