GENERAL INFO

Title: 000067364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -538.731105064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1189 -0.1977 -0.0836 0.2454

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1618 -73.8054 -85.5773 1.2634 -0.1818 2.8139

JOB |

Energies

Energy Value Units
SCF Done: -538.731107581 Eh
Zero-point correction 0.268830 Eh
Thermal correction to Energy 0.283940 Eh
Thermal correction to Enthalpy 0.284884 Eh
Thermal correction to Gibbs Free Energy 0.227199 Eh
Sum of electronic and zero-point Energies -538.462277 Eh
Sum of electronic and thermal Energies -538.447167 Eh
Sum of electronic and thermal Enthalpies -538.446223 Eh
Sum of electronic and thermal Free Energies -538.503909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1232 0.1924 0.0897 0.2455

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2003 -73.9498 -85.3931 -1.4911 0.1676 3.1709

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