GENERAL INFO

Title: 000097424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63057
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: -574.397445450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5939 -1.8736 0.6839 2.5532

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4741 -69.1041 -89.4202 -1.7757 -2.3412 0.6617

JOB |

Energies

Energy Value Units
SCF Done: -574.397436724 Eh
Zero-point correction 0.234489 Eh
Thermal correction to Energy 0.246018 Eh
Thermal correction to Enthalpy 0.246963 Eh
Thermal correction to Gibbs Free Energy 0.197562 Eh
Sum of electronic and zero-point Energies -574.162947 Eh
Sum of electronic and thermal Energies -574.151418 Eh
Sum of electronic and thermal Enthalpies -574.150474 Eh
Sum of electronic and thermal Free Energies -574.199875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5545 1.8984 0.7068 2.5534

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8520 -69.1463 -89.4641 -2.2486 2.1637 -0.3337

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