GENERAL INFO

Title: 000061385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44863
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: -404.941979763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5411 -1.9081 0.3576 2.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2770 -60.6742 -62.8351 0.3949 -3.6130 1.3207

JOB |

Energies

Energy Value Units
SCF Done: -404.941963700 Eh
Zero-point correction 0.197642 Eh
Thermal correction to Energy 0.207687 Eh
Thermal correction to Enthalpy 0.208631 Eh
Thermal correction to Gibbs Free Energy 0.161680 Eh
Sum of electronic and zero-point Energies -404.744322 Eh
Sum of electronic and thermal Energies -404.734277 Eh
Sum of electronic and thermal Enthalpies -404.733332 Eh
Sum of electronic and thermal Free Energies -404.780283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5579 1.8925 -0.4110 2.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1936 -60.6798 -62.8709 -0.4707 3.7101 1.3767

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