GENERAL INFO

Title: 000013032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10333
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: -404.949865971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3304 -0.5310 0.1574 2.3953

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3886 -55.6410 -65.5618 -0.6239 -0.5259 -3.0070

JOB |

Energies

Energy Value Units
SCF Done: -404.949867413 Eh
Zero-point correction 0.198019 Eh
Thermal correction to Energy 0.208160 Eh
Thermal correction to Enthalpy 0.209104 Eh
Thermal correction to Gibbs Free Energy 0.162755 Eh
Sum of electronic and zero-point Energies -404.751849 Eh
Sum of electronic and thermal Energies -404.741708 Eh
Sum of electronic and thermal Enthalpies -404.740764 Eh
Sum of electronic and thermal Free Energies -404.787112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3327 -0.5230 0.1487 2.3953

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1917 -55.6488 -65.5370 -0.5880 -0.5964 -3.0410

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