GENERAL INFO

Title: 000008717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8521
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: -404.967085228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3730 -0.8774 -0.0029 1.6294

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3604 -54.0621 -65.8466 -2.3568 -0.0101 0.0056

JOB |

Energies

Energy Value Units
SCF Done: -404.967083663 Eh
Zero-point correction 0.196620 Eh
Thermal correction to Energy 0.207597 Eh
Thermal correction to Enthalpy 0.208541 Eh
Thermal correction to Gibbs Free Energy 0.161399 Eh
Sum of electronic and zero-point Energies -404.770464 Eh
Sum of electronic and thermal Energies -404.759486 Eh
Sum of electronic and thermal Enthalpies -404.758542 Eh
Sum of electronic and thermal Free Energies -404.805684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3645 -0.8906 -0.0029 1.6294

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4054 -54.0139 -65.8465 -2.3943 -0.0100 0.0057

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