GENERAL INFO

Title: 000210101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -650.507377228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3537 -2.6354 0.0328 4.2654

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1223 -82.6008 -96.6441 4.2004 -0.7832 -3.2339

JOB |

Energies

Energy Value Units
SCF Done: -650.507390298 Eh
Zero-point correction 0.245214 Eh
Thermal correction to Energy 0.258152 Eh
Thermal correction to Enthalpy 0.259096 Eh
Thermal correction to Gibbs Free Energy 0.205543 Eh
Sum of electronic and zero-point Energies -650.262177 Eh
Sum of electronic and thermal Energies -650.249238 Eh
Sum of electronic and thermal Enthalpies -650.248294 Eh
Sum of electronic and thermal Free Energies -650.301847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3039 2.6978 -0.0419 4.2656

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1072 -83.2510 -96.3752 -4.7593 0.5956 -3.8936

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