GENERAL INFO

Title: 000122569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90477
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: -403.767984792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0319 2.0768 0.0965 2.0793

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3534 -50.8063 -64.0448 3.2759 -0.4711 0.2765

JOB |

Energies

Energy Value Units
SCF Done: -403.767985092 Eh
Zero-point correction 0.177943 Eh
Thermal correction to Energy 0.186587 Eh
Thermal correction to Enthalpy 0.187531 Eh
Thermal correction to Gibbs Free Energy 0.145048 Eh
Sum of electronic and zero-point Energies -403.590042 Eh
Sum of electronic and thermal Energies -403.581398 Eh
Sum of electronic and thermal Enthalpies -403.580454 Eh
Sum of electronic and thermal Free Energies -403.622937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1090 -2.0743 0.0913 2.0792

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1071 -51.3148 -64.0411 3.3919 0.5191 -0.2439

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