GENERAL INFO

Title: 000105399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 2 O 2
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: -687.817584099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0840 5.0462 2.2552 5.9070

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7471 -82.5101 -92.0118 -10.6101 0.2526 -0.8094

JOB |

Energies

Energy Value Units
SCF Done: -687.817524508 Eh
Zero-point correction 0.254434 Eh
Thermal correction to Energy 0.269942 Eh
Thermal correction to Enthalpy 0.270886 Eh
Thermal correction to Gibbs Free Energy 0.211806 Eh
Sum of electronic and zero-point Energies -687.563091 Eh
Sum of electronic and thermal Energies -687.547582 Eh
Sum of electronic and thermal Enthalpies -687.546638 Eh
Sum of electronic and thermal Free Energies -687.605719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8371 5.3848 1.5893 5.9074

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9904 -84.0182 -91.7022 -10.9681 1.5459 -1.9703

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