GENERAL INFO

Title: 000116730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -521.443841345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1721 -2.6601 0.6657 4.1930

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6936 -81.1404 -77.8809 15.4107 -2.0689 -0.1688

JOB |

Energies

Energy Value Units
SCF Done: -521.443842309 Eh
Zero-point correction 0.255513 Eh
Thermal correction to Energy 0.270010 Eh
Thermal correction to Enthalpy 0.270955 Eh
Thermal correction to Gibbs Free Energy 0.213890 Eh
Sum of electronic and zero-point Energies -521.188329 Eh
Sum of electronic and thermal Energies -521.173832 Eh
Sum of electronic and thermal Enthalpies -521.172888 Eh
Sum of electronic and thermal Free Energies -521.229952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1157 2.7147 0.7091 4.1928

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8122 -81.4805 -77.9945 15.8747 2.5009 -0.1668

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