GENERAL INFO

Title: 000000430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -537.901740104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4489 0.6672 0.2803 5.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4237 -67.4679 -64.5149 -5.2034 -2.1028 8.1259

JOB |

Energies

Energy Value Units
SCF Done: -537.901782519 Eh
Zero-point correction 0.262383 Eh
Thermal correction to Energy 0.275263 Eh
Thermal correction to Enthalpy 0.276207 Eh
Thermal correction to Gibbs Free Energy 0.220744 Eh
Sum of electronic and zero-point Energies -537.639399 Eh
Sum of electronic and thermal Energies -537.626520 Eh
Sum of electronic and thermal Enthalpies -537.625576 Eh
Sum of electronic and thermal Free Energies -537.681039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8020 0.2826 -0.2054 5.8125

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2450 -59.2717 -73.1434 -3.2606 3.2223 -4.1735

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