GENERAL INFO

Title: 000139877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74119
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: -612.717615266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8214 -4.0317 0.0001 4.4240

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2353 -78.0189 -89.6594 3.5911 0.0035 0.0051

JOB |

Energies

Energy Value Units
SCF Done: -612.717612748 Eh
Zero-point correction 0.251540 Eh
Thermal correction to Energy 0.266173 Eh
Thermal correction to Enthalpy 0.267117 Eh
Thermal correction to Gibbs Free Energy 0.209902 Eh
Sum of electronic and zero-point Energies -612.466073 Eh
Sum of electronic and thermal Energies -612.451440 Eh
Sum of electronic and thermal Enthalpies -612.450495 Eh
Sum of electronic and thermal Free Energies -612.507710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8344 4.0258 0.0001 4.4240

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9746 -77.9918 -89.6594 2.7503 -0.0029 -0.0036

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