GENERAL INFO

Title: 000152956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -403.718079728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4884 0.0460 1.0574 1.1657

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2023 -57.4000 -58.5230 -0.3626 3.1274 1.0658

JOB |

Energies

Energy Value Units
SCF Done: -403.718075054 Eh
Zero-point correction 0.175331 Eh
Thermal correction to Energy 0.184881 Eh
Thermal correction to Enthalpy 0.185825 Eh
Thermal correction to Gibbs Free Energy 0.140193 Eh
Sum of electronic and zero-point Energies -403.542744 Eh
Sum of electronic and thermal Energies -403.533194 Eh
Sum of electronic and thermal Enthalpies -403.532250 Eh
Sum of electronic and thermal Free Energies -403.577882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5098 -0.0520 -1.0469 1.1656

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1664 -57.4124 -58.7258 0.2933 -2.8903 1.1319

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