GENERAL INFO

Title: 000022818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16448
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: -556.001958124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8297 -0.6780 -0.0040 1.9513

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6665 -67.4346 -89.0131 5.6625 0.0195 0.0099

JOB |

Energies

Energy Value Units
SCF Done: -556.001944533 Eh
Zero-point correction 0.200871 Eh
Thermal correction to Energy 0.211650 Eh
Thermal correction to Enthalpy 0.212595 Eh
Thermal correction to Gibbs Free Energy 0.164944 Eh
Sum of electronic and zero-point Energies -555.801073 Eh
Sum of electronic and thermal Energies -555.790294 Eh
Sum of electronic and thermal Enthalpies -555.789350 Eh
Sum of electronic and thermal Free Energies -555.837001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8458 -0.6333 -0.0040 1.9514

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6159 -67.7288 -89.0130 5.4710 0.0195 0.0094

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