GENERAL INFO

Title: 000288648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2
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: -614.797759435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1827 1.7995 -1.0422 2.0875

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5362 -88.8616 -88.4601 -0.4805 7.3909 1.7958

JOB |

Energies

Energy Value Units
SCF Done: -614.797783276 Eh
Zero-point correction 0.282908 Eh
Thermal correction to Energy 0.297155 Eh
Thermal correction to Enthalpy 0.298100 Eh
Thermal correction to Gibbs Free Energy 0.242348 Eh
Sum of electronic and zero-point Energies -614.514875 Eh
Sum of electronic and thermal Energies -614.500628 Eh
Sum of electronic and thermal Enthalpies -614.499684 Eh
Sum of electronic and thermal Free Energies -614.555435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1475 1.8375 0.9805 2.0880

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0677 -89.0591 -87.7970 1.0269 5.3848 -1.7899

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