GENERAL INFO

Title: 000043992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29019
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: -537.525185353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8106 1.1056 0.7588 4.0397

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4994 -74.0562 -82.2117 3.4070 1.3504 0.1985

JOB |

Energies

Energy Value Units
SCF Done: -537.525172124 Eh
Zero-point correction 0.246380 Eh
Thermal correction to Energy 0.260456 Eh
Thermal correction to Enthalpy 0.261400 Eh
Thermal correction to Gibbs Free Energy 0.204961 Eh
Sum of electronic and zero-point Energies -537.278792 Eh
Sum of electronic and thermal Energies -537.264716 Eh
Sum of electronic and thermal Enthalpies -537.263772 Eh
Sum of electronic and thermal Free Energies -537.320211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8995 -0.8731 0.5958 4.0402

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0730 -74.4845 -82.2499 2.7107 -0.2532 1.0065

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