GENERAL INFO

Title: 000080061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 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: -541.094729885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4949 1.6615 1.9251 2.9498

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4673 -82.7902 -80.8355 -4.2191 4.4262 -1.4887

JOB |

Energies

Energy Value Units
SCF Done: -541.094759171 Eh
Zero-point correction 0.316279 Eh
Thermal correction to Energy 0.331354 Eh
Thermal correction to Enthalpy 0.332298 Eh
Thermal correction to Gibbs Free Energy 0.272968 Eh
Sum of electronic and zero-point Energies -540.778480 Eh
Sum of electronic and thermal Energies -540.763406 Eh
Sum of electronic and thermal Enthalpies -540.762461 Eh
Sum of electronic and thermal Free Energies -540.821791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4614 2.0246 -1.5711 2.9501

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2662 -83.2564 -80.4253 3.3098 5.1231 1.0699

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