GENERAL INFO

Title: 000135110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69135
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: -612.679384059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9918 0.5597 -0.3106 1.1805

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3024 -73.7636 -87.9897 6.6816 0.1127 -1.5097

JOB |

Energies

Energy Value Units
SCF Done: -612.679369996 Eh
Zero-point correction 0.251933 Eh
Thermal correction to Energy 0.266158 Eh
Thermal correction to Enthalpy 0.267102 Eh
Thermal correction to Gibbs Free Energy 0.209759 Eh
Sum of electronic and zero-point Energies -612.427437 Eh
Sum of electronic and thermal Energies -612.413212 Eh
Sum of electronic and thermal Enthalpies -612.412268 Eh
Sum of electronic and thermal Free Energies -612.469611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8891 -0.7705 -0.1006 1.1808

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3617 -76.3052 -87.0788 5.6941 -3.1707 -3.4214

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