GENERAL INFO

Title: 000041652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27268
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: -612.697290714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4659 2.0714 2.8633 3.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2672 -83.8381 -83.0188 8.6061 2.3675 3.8882

JOB |

Energies

Energy Value Units
SCF Done: -612.697353013 Eh
Zero-point correction 0.252867 Eh
Thermal correction to Energy 0.267593 Eh
Thermal correction to Enthalpy 0.268537 Eh
Thermal correction to Gibbs Free Energy 0.209333 Eh
Sum of electronic and zero-point Energies -612.444486 Eh
Sum of electronic and thermal Energies -612.429760 Eh
Sum of electronic and thermal Enthalpies -612.428816 Eh
Sum of electronic and thermal Free Energies -612.488020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9555 2.6742 -2.1546 3.5646

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5126 -81.7954 -84.8509 -7.6507 -0.3096 -5.0860

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