GENERAL INFO

Title: 000038945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -612.704718116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1721 -2.9622 -1.9529 3.5521

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9662 -81.7147 -88.0142 5.6746 2.3995 2.1871

JOB |

Energies

Energy Value Units
SCF Done: -612.704749685 Eh
Zero-point correction 0.251168 Eh
Thermal correction to Energy 0.266187 Eh
Thermal correction to Enthalpy 0.267132 Eh
Thermal correction to Gibbs Free Energy 0.209324 Eh
Sum of electronic and zero-point Energies -612.453582 Eh
Sum of electronic and thermal Energies -612.438562 Eh
Sum of electronic and thermal Enthalpies -612.437618 Eh
Sum of electronic and thermal Free Energies -612.495426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0403 3.1522 -1.6368 3.5521

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6876 -80.1377 -88.8790 5.9214 -0.7021 -1.0376

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