GENERAL INFO

Title: 000021989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -613.612600123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0324 3.1615 -1.3666 3.4444

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8658 -99.8007 -89.4058 -1.5299 3.7563 3.8361

JOB |

Energies

Energy Value Units
SCF Done: -613.612642393 Eh
Zero-point correction 0.260838 Eh
Thermal correction to Energy 0.274370 Eh
Thermal correction to Enthalpy 0.275314 Eh
Thermal correction to Gibbs Free Energy 0.219746 Eh
Sum of electronic and zero-point Energies -613.351804 Eh
Sum of electronic and thermal Energies -613.338272 Eh
Sum of electronic and thermal Enthalpies -613.337328 Eh
Sum of electronic and thermal Free Energies -613.392897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2552 -3.3147 -0.9025 3.4448

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5094 -100.9114 -88.6771 -0.3257 -2.9063 -2.2517

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