GENERAL INFO

Title: 000221031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17N
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: -483.456516391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8551 0.2202 -0.1114 1.8714

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2487 -73.3235 -75.5671 1.5719 -1.5409 5.3431

JOB |

Energies

Energy Value Units
SCF Done: -483.456478753 Eh
Zero-point correction 0.253006 Eh
Thermal correction to Energy 0.266143 Eh
Thermal correction to Enthalpy 0.267087 Eh
Thermal correction to Gibbs Free Energy 0.214498 Eh
Sum of electronic and zero-point Energies -483.203473 Eh
Sum of electronic and thermal Energies -483.190336 Eh
Sum of electronic and thermal Enthalpies -483.189391 Eh
Sum of electronic and thermal Free Energies -483.241981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8574 -0.1736 -0.1452 1.8711

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8673 -71.1984 -77.7409 1.0616 1.6659 -4.3992

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