GENERAL INFO

Title: 000039352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -560.758363402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6514 -1.3710 0.5189 1.6042

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2703 -81.5081 -88.6836 -4.9866 3.3401 3.5745

JOB |

Energies

Energy Value Units
SCF Done: -560.758330167 Eh
Zero-point correction 0.290085 Eh
Thermal correction to Energy 0.303805 Eh
Thermal correction to Enthalpy 0.304750 Eh
Thermal correction to Gibbs Free Energy 0.249781 Eh
Sum of electronic and zero-point Energies -560.468245 Eh
Sum of electronic and thermal Energies -560.454525 Eh
Sum of electronic and thermal Enthalpies -560.453581 Eh
Sum of electronic and thermal Free Energies -560.508549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6313 -1.4147 0.4158 1.6040

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0784 -82.4107 -88.1552 -5.1620 2.8319 4.2294

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