GENERAL INFO

Title: 000146306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -598.806705257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6538 -0.0551 0.0166 2.6544

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5159 -84.3535 -94.6794 -0.3208 -1.7591 -1.0685

JOB |

Energies

Energy Value Units
SCF Done: -598.806742412 Eh
Zero-point correction 0.299726 Eh
Thermal correction to Energy 0.312047 Eh
Thermal correction to Enthalpy 0.312991 Eh
Thermal correction to Gibbs Free Energy 0.261393 Eh
Sum of electronic and zero-point Energies -598.507016 Eh
Sum of electronic and thermal Energies -598.494696 Eh
Sum of electronic and thermal Enthalpies -598.493752 Eh
Sum of electronic and thermal Free Energies -598.545349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6501 0.0559 0.1174 2.6532

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0902 -85.2815 -93.8621 -0.5509 1.5939 3.1594

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