GENERAL INFO

Title: 000138413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72142
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: -555.954490653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6875 -2.3588 -0.1077 2.9023

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0069 -74.9792 -89.1719 -10.9622 -0.2674 0.3816

JOB |

Energies

Energy Value Units
SCF Done: -555.954493044 Eh
Zero-point correction 0.199251 Eh
Thermal correction to Energy 0.210611 Eh
Thermal correction to Enthalpy 0.211555 Eh
Thermal correction to Gibbs Free Energy 0.160023 Eh
Sum of electronic and zero-point Energies -555.755242 Eh
Sum of electronic and thermal Energies -555.743882 Eh
Sum of electronic and thermal Enthalpies -555.742938 Eh
Sum of electronic and thermal Free Energies -555.794470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6978 2.3538 0.0076 2.9023

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0933 -74.8812 -89.1822 -10.9659 -0.0428 -0.0220

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