GENERAL INFO

Title: 000208221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -752.226975077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9635 -1.0674 -0.5630 1.5442

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7504 -109.2831 -109.1017 0.4882 -2.5139 5.5210

JOB |

Energies

Energy Value Units
SCF Done: -752.226941523 Eh
Zero-point correction 0.340713 Eh
Thermal correction to Energy 0.357765 Eh
Thermal correction to Enthalpy 0.358709 Eh
Thermal correction to Gibbs Free Energy 0.295401 Eh
Sum of electronic and zero-point Energies -751.886229 Eh
Sum of electronic and thermal Energies -751.869177 Eh
Sum of electronic and thermal Enthalpies -751.868232 Eh
Sum of electronic and thermal Free Energies -751.931540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0169 -1.0187 -0.5591 1.5441

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9335 -109.5536 -109.0480 0.6101 -2.6820 5.3743

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