GENERAL INFO

Title: 000061715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44734
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: -404.940049534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9074 2.2568 -0.4514 2.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4382 -61.5645 -62.4692 -6.5466 -2.2724 1.2072

JOB |

Energies

Energy Value Units
SCF Done: -404.940043795 Eh
Zero-point correction 0.197850 Eh
Thermal correction to Energy 0.207802 Eh
Thermal correction to Enthalpy 0.208747 Eh
Thermal correction to Gibbs Free Energy 0.162375 Eh
Sum of electronic and zero-point Energies -404.742193 Eh
Sum of electronic and thermal Energies -404.732241 Eh
Sum of electronic and thermal Enthalpies -404.731297 Eh
Sum of electronic and thermal Free Energies -404.777668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9077 2.2344 0.5494 2.9890

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0539 -61.4680 -62.4659 6.9165 -2.0526 -1.2228

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