GENERAL INFO

Title: 000073844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43063
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: -404.962862112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6832 -0.6121 0.0139 1.7911

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3081 -55.4626 -65.8361 -1.1681 -0.1631 0.1185

JOB |

Energies

Energy Value Units
SCF Done: -404.962844526 Eh
Zero-point correction 0.196854 Eh
Thermal correction to Energy 0.207766 Eh
Thermal correction to Enthalpy 0.208710 Eh
Thermal correction to Gibbs Free Energy 0.161689 Eh
Sum of electronic and zero-point Energies -404.765991 Eh
Sum of electronic and thermal Energies -404.755078 Eh
Sum of electronic and thermal Enthalpies -404.754134 Eh
Sum of electronic and thermal Free Energies -404.801155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6959 0.5762 -0.0091 1.7911

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3545 -55.4958 -65.8385 1.4258 0.0396 0.0228

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