GENERAL INFO

Title: 000075994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47585
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: -537.508264639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6738 0.0903 -0.3323 0.7567

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3034 -79.1022 -73.7755 -3.9163 3.9138 1.0003

JOB |

Energies

Energy Value Units
SCF Done: -537.508223786 Eh
Zero-point correction 0.251059 Eh
Thermal correction to Energy 0.262625 Eh
Thermal correction to Enthalpy 0.263569 Eh
Thermal correction to Gibbs Free Energy 0.212509 Eh
Sum of electronic and zero-point Energies -537.257165 Eh
Sum of electronic and thermal Energies -537.245599 Eh
Sum of electronic and thermal Enthalpies -537.244655 Eh
Sum of electronic and thermal Free Energies -537.295715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6975 -0.2233 -0.1914 0.7569

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7281 -74.2379 -79.4077 1.6642 4.9509 1.2907

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