GENERAL INFO

Title: 000020746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 1
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: -556.010888924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2528 1.5716 0.0334 1.5921

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5948 -66.3126 -88.8442 -2.2416 0.0453 0.4493

JOB |

Energies

Energy Value Units
SCF Done: -556.010885419 Eh
Zero-point correction 0.200925 Eh
Thermal correction to Energy 0.211786 Eh
Thermal correction to Enthalpy 0.212730 Eh
Thermal correction to Gibbs Free Energy 0.164092 Eh
Sum of electronic and zero-point Energies -555.809960 Eh
Sum of electronic and thermal Energies -555.799100 Eh
Sum of electronic and thermal Enthalpies -555.798156 Eh
Sum of electronic and thermal Free Energies -555.846794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2061 1.5787 0.0000 1.5921

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4801 -66.3928 -88.8535 2.5116 -0.0019 -0.0017

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