GENERAL INFO

Title: 000045814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 1
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: -483.804665263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6161 0.3966 0.7391 3.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3384 -58.2241 -66.8101 -0.2282 1.4393 1.8735

JOB |

Energies

Energy Value Units
SCF Done: -483.804657499 Eh
Zero-point correction 0.268288 Eh
Thermal correction to Energy 0.280793 Eh
Thermal correction to Enthalpy 0.281738 Eh
Thermal correction to Gibbs Free Energy 0.230403 Eh
Sum of electronic and zero-point Energies -483.536370 Eh
Sum of electronic and thermal Energies -483.523864 Eh
Sum of electronic and thermal Enthalpies -483.522920 Eh
Sum of electronic and thermal Free Energies -483.574255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7999 0.2192 0.8706 2.9403

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4643 -59.1059 -65.8722 -0.6823 1.5707 3.1952

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