GENERAL INFO

Title: 000047674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2
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: -614.826119188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6376 -0.5407 -0.4522 1.7829

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9673 -86.2981 -93.8116 -4.2395 -2.9881 -3.1615

JOB |

Energies

Energy Value Units
SCF Done: -614.826101024 Eh
Zero-point correction 0.281765 Eh
Thermal correction to Energy 0.296232 Eh
Thermal correction to Enthalpy 0.297176 Eh
Thermal correction to Gibbs Free Energy 0.239406 Eh
Sum of electronic and zero-point Energies -614.544336 Eh
Sum of electronic and thermal Energies -614.529869 Eh
Sum of electronic and thermal Enthalpies -614.528925 Eh
Sum of electronic and thermal Free Energies -614.586695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6086 0.6517 0.4085 1.7831

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1713 -86.1181 -93.5952 4.3513 2.7604 -3.3794

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