GENERAL INFO

Title: 000129833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -575.587205259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8669 1.0729 -0.0367 1.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4566 -79.0464 -86.0861 5.7862 -3.2191 4.9317

JOB |

Energies

Energy Value Units
SCF Done: -575.587205642 Eh
Zero-point correction 0.257519 Eh
Thermal correction to Energy 0.269628 Eh
Thermal correction to Enthalpy 0.270572 Eh
Thermal correction to Gibbs Free Energy 0.219106 Eh
Sum of electronic and zero-point Energies -575.329687 Eh
Sum of electronic and thermal Energies -575.317577 Eh
Sum of electronic and thermal Enthalpies -575.316633 Eh
Sum of electronic and thermal Free Energies -575.368100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8921 1.0525 -0.0182 1.3798

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2552 -79.3461 -86.0416 5.7775 -2.9660 5.1634

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