GENERAL INFO

Title: 000262908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168059
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: -613.648425749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0466 -1.5142 1.0181 2.7418

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8504 -77.3353 -95.3147 -0.6015 -2.3320 -1.9338

JOB |

Energies

Energy Value Units
SCF Done: -613.648427532 Eh
Zero-point correction 0.261868 Eh
Thermal correction to Energy 0.274962 Eh
Thermal correction to Enthalpy 0.275906 Eh
Thermal correction to Gibbs Free Energy 0.222901 Eh
Sum of electronic and zero-point Energies -613.386560 Eh
Sum of electronic and thermal Energies -613.373465 Eh
Sum of electronic and thermal Enthalpies -613.372521 Eh
Sum of electronic and thermal Free Energies -613.425527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0564 1.5063 -1.0098 2.7418

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5208 -77.3823 -95.3463 0.8607 2.0825 -1.9529

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