GENERAL INFO

Title: 000025927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17270
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: -614.826611099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8634 -1.5898 -0.5650 1.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2091 -80.4770 -94.5561 -10.0984 -0.8339 1.1761

JOB |

Energies

Energy Value Units
SCF Done: -614.826598229 Eh
Zero-point correction 0.281669 Eh
Thermal correction to Energy 0.296897 Eh
Thermal correction to Enthalpy 0.297842 Eh
Thermal correction to Gibbs Free Energy 0.238241 Eh
Sum of electronic and zero-point Energies -614.544929 Eh
Sum of electronic and thermal Energies -614.529701 Eh
Sum of electronic and thermal Enthalpies -614.528757 Eh
Sum of electronic and thermal Free Energies -614.588358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9875 -1.4996 0.6061 1.8951

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3206 -82.2451 -94.5226 10.2784 -1.2193 -1.3707

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