GENERAL INFO

Title: 000019878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15235
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: -404.940027683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4143 -0.0215 0.0002 3.4144

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7262 -55.0506 -63.6584 0.1425 -0.0012 -0.0201

JOB |

Energies

Energy Value Units
SCF Done: -404.940027822 Eh
Zero-point correction 0.197174 Eh
Thermal correction to Energy 0.207181 Eh
Thermal correction to Enthalpy 0.208125 Eh
Thermal correction to Gibbs Free Energy 0.162291 Eh
Sum of electronic and zero-point Energies -404.742854 Eh
Sum of electronic and thermal Energies -404.732847 Eh
Sum of electronic and thermal Enthalpies -404.731903 Eh
Sum of electronic and thermal Free Energies -404.777737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4143 0.0174 -0.0001 3.4144

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8133 -55.0502 -63.6585 -0.1289 0.0003 0.0000

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