GENERAL INFO

Title: 000135645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68810
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: -651.727505979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0961 1.3422 0.5118 1.4397

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1002 -90.1559 -90.0539 10.2172 -8.5808 -0.8623

JOB |

Energies

Energy Value Units
SCF Done: -651.727438277 Eh
Zero-point correction 0.265540 Eh
Thermal correction to Energy 0.281052 Eh
Thermal correction to Enthalpy 0.281996 Eh
Thermal correction to Gibbs Free Energy 0.221501 Eh
Sum of electronic and zero-point Energies -651.461898 Eh
Sum of electronic and thermal Energies -651.446386 Eh
Sum of electronic and thermal Enthalpies -651.445442 Eh
Sum of electronic and thermal Free Energies -651.505937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0138 0.3380 1.3994 1.4397

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0489 -90.5510 -91.8317 8.7948 -6.4796 0.2143

Report data Creative Commons License
This HTML file Creative Commons License