GENERAL INFO

Title: 000192039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114759
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: -537.514041399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8759 0.0031 -1.3942 3.1960

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4466 -78.1083 -78.2932 1.9229 8.3404 1.3419

JOB |

Energies

Energy Value Units
SCF Done: -537.514028298 Eh
Zero-point correction 0.248847 Eh
Thermal correction to Energy 0.261253 Eh
Thermal correction to Enthalpy 0.262197 Eh
Thermal correction to Gibbs Free Energy 0.209372 Eh
Sum of electronic and zero-point Energies -537.265182 Eh
Sum of electronic and thermal Energies -537.252775 Eh
Sum of electronic and thermal Enthalpies -537.251831 Eh
Sum of electronic and thermal Free Energies -537.304656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8624 0.6564 1.2609 3.1959

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3209 -79.2499 -77.1896 1.9761 8.5110 -1.0967

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