GENERAL INFO

Title: 000129703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 2
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: -574.432429231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8525 -1.6039 0.0018 3.2725

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0444 -76.3334 -88.2555 -7.3686 -0.0068 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -574.432424153 Eh
Zero-point correction 0.230861 Eh
Thermal correction to Energy 0.244400 Eh
Thermal correction to Enthalpy 0.245344 Eh
Thermal correction to Gibbs Free Energy 0.191882 Eh
Sum of electronic and zero-point Energies -574.201563 Eh
Sum of electronic and thermal Energies -574.188024 Eh
Sum of electronic and thermal Enthalpies -574.187080 Eh
Sum of electronic and thermal Free Energies -574.240543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8661 1.5794 0.0018 3.2724

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3410 -76.2988 -88.2554 -7.6209 0.0064 -0.0029

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