GENERAL INFO

Title: 000040742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 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: -537.515247022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6121 -0.8874 0.6616 1.2649

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4109 -70.9275 -80.8563 7.5244 -1.2665 -1.4759

JOB |

Energies

Energy Value Units
SCF Done: -537.515232186 Eh
Zero-point correction 0.250053 Eh
Thermal correction to Energy 0.262486 Eh
Thermal correction to Enthalpy 0.263431 Eh
Thermal correction to Gibbs Free Energy 0.210765 Eh
Sum of electronic and zero-point Energies -537.265179 Eh
Sum of electronic and thermal Energies -537.252746 Eh
Sum of electronic and thermal Enthalpies -537.251802 Eh
Sum of electronic and thermal Free Energies -537.304468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6321 -0.9083 0.6123 1.2647

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3095 -71.1346 -81.0240 7.4869 -0.7453 -0.8768

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