GENERAL INFO

Title: 000019562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15445
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: -404.961144053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.1566 -0.0001 2.1566

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4286 -61.5052 -62.7303 0.0003 0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -404.961144051 Eh
Zero-point correction 0.195455 Eh
Thermal correction to Energy 0.206486 Eh
Thermal correction to Enthalpy 0.207430 Eh
Thermal correction to Gibbs Free Energy 0.159495 Eh
Sum of electronic and zero-point Energies -404.765690 Eh
Sum of electronic and thermal Energies -404.754658 Eh
Sum of electronic and thermal Enthalpies -404.753714 Eh
Sum of electronic and thermal Free Energies -404.801649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.1566 0.0001 2.1566

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4286 -61.5724 -62.7303 0.0002 0.0001 -0.0002

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