GENERAL INFO

Title: 000190289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116516
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: -651.729582362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0062 0.2753 -0.1270 0.3032

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2488 -91.7331 -95.4201 1.3590 -0.7102 -6.5357

JOB |

Energies

Energy Value Units
SCF Done: -651.729565296 Eh
Zero-point correction 0.265095 Eh
Thermal correction to Energy 0.280760 Eh
Thermal correction to Enthalpy 0.281704 Eh
Thermal correction to Gibbs Free Energy 0.223265 Eh
Sum of electronic and zero-point Energies -651.464470 Eh
Sum of electronic and thermal Energies -651.448806 Eh
Sum of electronic and thermal Enthalpies -651.447861 Eh
Sum of electronic and thermal Free Energies -651.506300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.3027 -0.0161 0.3032

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3289 -87.6936 -99.4060 2.2561 0.4386 -3.4653

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