GENERAL INFO

Title: 000123445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91342
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: -403.750462837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6843 0.7652 -0.4633 1.1262

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8767 -52.5514 -63.6091 -2.2368 1.7746 -0.1187

JOB |

Energies

Energy Value Units
SCF Done: -403.750459802 Eh
Zero-point correction 0.177849 Eh
Thermal correction to Energy 0.186351 Eh
Thermal correction to Enthalpy 0.187295 Eh
Thermal correction to Gibbs Free Energy 0.144870 Eh
Sum of electronic and zero-point Energies -403.572611 Eh
Sum of electronic and thermal Energies -403.564109 Eh
Sum of electronic and thermal Enthalpies -403.563164 Eh
Sum of electronic and thermal Free Energies -403.605590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6827 -0.7762 -0.4469 1.1262

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0329 -52.5295 -63.6638 -2.1459 -1.5413 0.0034

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