GENERAL INFO

Title: 000073837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -404.956058969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2721 -1.4726 -0.2129 1.9576

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8337 -59.0306 -63.1548 1.7627 -1.1619 -0.5427

JOB |

Energies

Energy Value Units
SCF Done: -404.956040502 Eh
Zero-point correction 0.196250 Eh
Thermal correction to Energy 0.207088 Eh
Thermal correction to Enthalpy 0.208032 Eh
Thermal correction to Gibbs Free Energy 0.157571 Eh
Sum of electronic and zero-point Energies -404.759790 Eh
Sum of electronic and thermal Energies -404.748953 Eh
Sum of electronic and thermal Enthalpies -404.748009 Eh
Sum of electronic and thermal Free Energies -404.798470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2993 -1.4250 0.3364 1.9575

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8632 -58.8790 -63.2395 -1.9226 -0.9467 0.2213

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