GENERAL INFO

Title: 000068509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43439
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: -404.939343285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5254 -0.8141 0.8058 1.2602

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6390 -54.7335 -67.7041 -1.9026 0.8968 2.0298

JOB |

Energies

Energy Value Units
SCF Done: -404.939343111 Eh
Zero-point correction 0.197327 Eh
Thermal correction to Energy 0.207533 Eh
Thermal correction to Enthalpy 0.208477 Eh
Thermal correction to Gibbs Free Energy 0.162335 Eh
Sum of electronic and zero-point Energies -404.742016 Eh
Sum of electronic and thermal Energies -404.731810 Eh
Sum of electronic and thermal Enthalpies -404.730866 Eh
Sum of electronic and thermal Free Energies -404.777008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5349 -0.8188 0.7947 1.2602

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8075 -54.7371 -67.7474 -1.7369 0.5259 2.1132

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