GENERAL INFO

Title: 000049995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -654.116417282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9153 -0.0229 3.2579 3.3841

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0136 -101.4937 -91.1219 0.2065 -0.8838 0.0059

JOB |

Energies

Energy Value Units
SCF Done: -654.116413019 Eh
Zero-point correction 0.310306 Eh
Thermal correction to Energy 0.326751 Eh
Thermal correction to Enthalpy 0.327696 Eh
Thermal correction to Gibbs Free Energy 0.263933 Eh
Sum of electronic and zero-point Energies -653.806107 Eh
Sum of electronic and thermal Energies -653.789662 Eh
Sum of electronic and thermal Enthalpies -653.788717 Eh
Sum of electronic and thermal Free Energies -653.852480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9086 0.0274 3.2598 3.3841

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3609 -101.4973 -91.2218 0.0140 0.2461 0.0603

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