GENERAL INFO

Title: 000011956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6784
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: -404.935724181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4520 0.4276 0.0309 2.4892

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5736 -55.0709 -65.8847 0.7935 1.3481 -1.4263

JOB |

Energies

Energy Value Units
SCF Done: -404.935732859 Eh
Zero-point correction 0.198373 Eh
Thermal correction to Energy 0.208433 Eh
Thermal correction to Enthalpy 0.209378 Eh
Thermal correction to Gibbs Free Energy 0.162885 Eh
Sum of electronic and zero-point Energies -404.737360 Eh
Sum of electronic and thermal Energies -404.727299 Eh
Sum of electronic and thermal Enthalpies -404.726355 Eh
Sum of electronic and thermal Free Energies -404.772848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4470 0.4548 -0.0344 2.4891

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3609 -55.1014 -65.8330 -0.7325 1.4081 1.5525

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