GENERAL INFO

Title: 000044666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -611.289543052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8212 1.0338 0.0392 2.0946

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8683 -69.4110 -96.0746 -6.9330 0.0882 -0.0265

JOB |

Energies

Energy Value Units
SCF Done: -611.289525899 Eh
Zero-point correction 0.216874 Eh
Thermal correction to Energy 0.229520 Eh
Thermal correction to Enthalpy 0.230464 Eh
Thermal correction to Gibbs Free Energy 0.178055 Eh
Sum of electronic and zero-point Energies -611.072652 Eh
Sum of electronic and thermal Energies -611.060006 Eh
Sum of electronic and thermal Enthalpies -611.059062 Eh
Sum of electronic and thermal Free Energies -611.111471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7740 1.1132 0.0319 2.0946

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4081 -70.0877 -96.0747 -7.0257 0.0091 -0.0287

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