GENERAL INFO

Title: 000088903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -537.901735271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3874 -0.7008 0.3392 5.4434

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5259 -57.7492 -74.0882 -4.7038 3.8615 -0.8361

JOB |

Energies

Energy Value Units
SCF Done: -537.901793092 Eh
Zero-point correction 0.262365 Eh
Thermal correction to Energy 0.274317 Eh
Thermal correction to Enthalpy 0.275262 Eh
Thermal correction to Gibbs Free Energy 0.223664 Eh
Sum of electronic and zero-point Energies -537.639428 Eh
Sum of electronic and thermal Energies -537.627476 Eh
Sum of electronic and thermal Enthalpies -537.626531 Eh
Sum of electronic and thermal Free Energies -537.678129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7375 0.2971 -0.1772 5.7479

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2621 -59.1529 -73.2369 3.1735 -3.3490 -4.0862

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