GENERAL INFO

Title: 000089046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -402.548993031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9380 -0.9489 0.0408 5.0286

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1336 -51.5263 -61.4442 -3.5928 -0.2932 -0.0194

JOB |

Energies

Energy Value Units
SCF Done: -402.548986642 Eh
Zero-point correction 0.151053 Eh
Thermal correction to Energy 0.160135 Eh
Thermal correction to Enthalpy 0.161079 Eh
Thermal correction to Gibbs Free Energy 0.116602 Eh
Sum of electronic and zero-point Energies -402.397934 Eh
Sum of electronic and thermal Energies -402.388852 Eh
Sum of electronic and thermal Enthalpies -402.387908 Eh
Sum of electronic and thermal Free Energies -402.432384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8852 1.1907 0.0566 5.0286

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6922 -52.0882 -61.4425 -4.8969 0.2603 0.0266

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