GENERAL INFO

Title: 000238302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N
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: -404.943492598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0457 0.7740 1.4482 1.9467

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0135 -64.0671 -59.2654 -1.3326 1.2600 0.8178

JOB |

Energies

Energy Value Units
SCF Done: -404.943483748 Eh
Zero-point correction 0.197630 Eh
Thermal correction to Energy 0.207773 Eh
Thermal correction to Enthalpy 0.208717 Eh
Thermal correction to Gibbs Free Energy 0.161735 Eh
Sum of electronic and zero-point Energies -404.745853 Eh
Sum of electronic and thermal Energies -404.735711 Eh
Sum of electronic and thermal Enthalpies -404.734767 Eh
Sum of electronic and thermal Free Energies -404.781749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0452 -0.7286 1.4719 1.9467

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7134 -64.1413 -59.2532 -1.4090 -1.0160 -0.6614

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