GENERAL INFO

Title: 000085277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54372
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: -537.533731349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1131 0.1596 0.5362 0.5708

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7565 -72.4034 -83.3815 0.1172 -0.2384 -1.3354

JOB |

Energies

Energy Value Units
SCF Done: -537.533766744 Eh
Zero-point correction 0.249710 Eh
Thermal correction to Energy 0.262464 Eh
Thermal correction to Enthalpy 0.263409 Eh
Thermal correction to Gibbs Free Energy 0.211276 Eh
Sum of electronic and zero-point Energies -537.284057 Eh
Sum of electronic and thermal Energies -537.271302 Eh
Sum of electronic and thermal Enthalpies -537.270358 Eh
Sum of electronic and thermal Free Energies -537.322491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1115 -0.0859 0.5534 0.5711

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7378 -72.2420 -83.4873 -0.0457 0.2925 -0.2478

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