GENERAL INFO

Title: 000238341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N2
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: -613.639985498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9178 0.4663 1.1096 4.0985

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2665 -86.8780 -88.8060 0.7613 1.7679 -0.4577

JOB |

Energies

Energy Value Units
SCF Done: -613.640036130 Eh
Zero-point correction 0.259199 Eh
Thermal correction to Energy 0.273716 Eh
Thermal correction to Enthalpy 0.274660 Eh
Thermal correction to Gibbs Free Energy 0.215740 Eh
Sum of electronic and zero-point Energies -613.380837 Eh
Sum of electronic and thermal Energies -613.366321 Eh
Sum of electronic and thermal Enthalpies -613.365376 Eh
Sum of electronic and thermal Free Energies -613.424296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9308 -0.0100 1.1590 4.0981

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8661 -86.8001 -88.8361 -0.1709 -2.0862 -0.0215

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