GENERAL INFO

Title: 000270301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173203
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: -613.661686952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3381 0.1073 0.5796 3.3898

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3617 -88.0056 -87.8719 -0.6625 -1.0160 4.5825

JOB |

Energies

Energy Value Units
SCF Done: -613.661708927 Eh
Zero-point correction 0.264510 Eh
Thermal correction to Energy 0.276715 Eh
Thermal correction to Enthalpy 0.277659 Eh
Thermal correction to Gibbs Free Energy 0.225954 Eh
Sum of electronic and zero-point Energies -613.397199 Eh
Sum of electronic and thermal Energies -613.384994 Eh
Sum of electronic and thermal Enthalpies -613.384050 Eh
Sum of electronic and thermal Free Energies -613.435754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3356 -0.4719 0.3802 3.3902

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5867 -83.3199 -92.4958 -1.1976 0.0155 0.0310

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