GENERAL INFO

Title: 000217329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N2
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: -616.027633769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8800 0.0941 1.3050 1.5768

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3070 -91.2273 -93.1082 -2.9702 2.0265 1.1246

JOB |

Energies

Energy Value Units
SCF Done: -616.027646709 Eh
Zero-point correction 0.307218 Eh
Thermal correction to Energy 0.322092 Eh
Thermal correction to Enthalpy 0.323036 Eh
Thermal correction to Gibbs Free Energy 0.264118 Eh
Sum of electronic and zero-point Energies -615.720429 Eh
Sum of electronic and thermal Energies -615.705555 Eh
Sum of electronic and thermal Enthalpies -615.704611 Eh
Sum of electronic and thermal Free Energies -615.763529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8302 -0.3154 1.3033 1.5771

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2336 -90.8934 -93.4608 -2.7142 -1.8080 -0.7495

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