GENERAL INFO

Title: 000162271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -611.670583513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9510 1.5579 -0.0443 6.1517

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.9261 -58.0302 -90.4160 -1.1188 0.0154 0.2244

JOB |

Energies

Energy Value Units
SCF Done: -611.670583983 Eh
Zero-point correction 0.230439 Eh
Thermal correction to Energy 0.243076 Eh
Thermal correction to Enthalpy 0.244020 Eh
Thermal correction to Gibbs Free Energy 0.190703 Eh
Sum of electronic and zero-point Energies -611.440145 Eh
Sum of electronic and thermal Energies -611.427508 Eh
Sum of electronic and thermal Enthalpies -611.426564 Eh
Sum of electronic and thermal Free Energies -611.479881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5116 1.3054 0.0725 5.6645

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9532 -58.2003 -90.4172 1.4641 -0.1378 0.0257

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