GENERAL INFO

Title: 000078532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53027
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: -404.940839867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2290 0.0653 -1.0486 3.3956

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4437 -55.1704 -63.4582 -0.2735 0.9705 0.1218

JOB |

Energies

Energy Value Units
SCF Done: -404.940825028 Eh
Zero-point correction 0.197949 Eh
Thermal correction to Energy 0.207883 Eh
Thermal correction to Enthalpy 0.208828 Eh
Thermal correction to Gibbs Free Energy 0.162471 Eh
Sum of electronic and zero-point Energies -404.742876 Eh
Sum of electronic and thermal Energies -404.732942 Eh
Sum of electronic and thermal Enthalpies -404.731997 Eh
Sum of electronic and thermal Free Energies -404.778354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2121 -0.0017 1.1013 3.3956

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3113 -55.1640 -63.4372 -0.0080 1.1421 -0.0006

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