GENERAL INFO

Title: 000078750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51888
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: -404.942940947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8279 -1.8049 0.1126 1.9889

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8097 -59.5295 -62.8822 0.8212 -3.1952 1.5768

JOB |

Energies

Energy Value Units
SCF Done: -404.942910337 Eh
Zero-point correction 0.198011 Eh
Thermal correction to Energy 0.208147 Eh
Thermal correction to Enthalpy 0.209092 Eh
Thermal correction to Gibbs Free Energy 0.161085 Eh
Sum of electronic and zero-point Energies -404.744900 Eh
Sum of electronic and thermal Energies -404.734763 Eh
Sum of electronic and thermal Enthalpies -404.733819 Eh
Sum of electronic and thermal Free Energies -404.781825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8746 -1.6382 -0.7118 1.9888

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4428 -58.9659 -63.5846 0.1315 -3.3440 -0.3048

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