GENERAL INFO

Title: 000141847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73052
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: -402.548356163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3355 -0.0001 0.0436 3.3358

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1075 -52.3902 -64.6536 0.0001 0.0091 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -402.548356106 Eh
Zero-point correction 0.154678 Eh
Thermal correction to Energy 0.162807 Eh
Thermal correction to Enthalpy 0.163752 Eh
Thermal correction to Gibbs Free Energy 0.121665 Eh
Sum of electronic and zero-point Energies -402.393678 Eh
Sum of electronic and thermal Energies -402.385549 Eh
Sum of electronic and thermal Enthalpies -402.384604 Eh
Sum of electronic and thermal Free Energies -402.426691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3354 0.0000 0.0490 3.3358

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7411 -52.3902 -64.6532 -0.0001 -0.0310 0.0002

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