GENERAL INFO

Title: 000161284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -651.687833040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5276 -1.0208 -2.2332 2.8918

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3682 -90.1432 -88.7606 2.8544 1.1676 -6.3099

JOB |

Energies

Energy Value Units
SCF Done: -651.687835476 Eh
Zero-point correction 0.266455 Eh
Thermal correction to Energy 0.281197 Eh
Thermal correction to Enthalpy 0.282141 Eh
Thermal correction to Gibbs Free Energy 0.222978 Eh
Sum of electronic and zero-point Energies -651.421380 Eh
Sum of electronic and thermal Energies -651.406638 Eh
Sum of electronic and thermal Enthalpies -651.405694 Eh
Sum of electronic and thermal Free Energies -651.464858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3224 -0.7007 2.4756 2.8928

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0105 -87.9168 -90.4035 -3.2813 1.9104 5.6607

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