GENERAL INFO

Title: 000067422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41302
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: -651.701752173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0593 0.9472 -0.0404 0.9499

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7734 -88.4299 -96.8452 0.1176 -2.7088 0.1370

JOB |

Energies

Energy Value Units
SCF Done: -651.701752162 Eh
Zero-point correction 0.266773 Eh
Thermal correction to Energy 0.280629 Eh
Thermal correction to Enthalpy 0.281573 Eh
Thermal correction to Gibbs Free Energy 0.224759 Eh
Sum of electronic and zero-point Energies -651.434979 Eh
Sum of electronic and thermal Energies -651.421123 Eh
Sum of electronic and thermal Enthalpies -651.420179 Eh
Sum of electronic and thermal Free Energies -651.476993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0585 -0.9468 0.0507 0.9499

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7365 -88.4743 -96.8839 -0.0963 2.7561 0.0522

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