GENERAL INFO

Title: 000066735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39169
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: -404.948111536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3034 -1.3893 0.1939 1.4352

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3224 -54.7387 -63.1590 -3.4608 1.6273 0.1686

JOB |

Energies

Energy Value Units
SCF Done: -404.948131578 Eh
Zero-point correction 0.197316 Eh
Thermal correction to Energy 0.208105 Eh
Thermal correction to Enthalpy 0.209049 Eh
Thermal correction to Gibbs Free Energy 0.160870 Eh
Sum of electronic and zero-point Energies -404.750816 Eh
Sum of electronic and thermal Energies -404.740027 Eh
Sum of electronic and thermal Enthalpies -404.739083 Eh
Sum of electronic and thermal Free Energies -404.787261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2455 -1.4094 -0.1124 1.4351

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6565 -54.6665 -63.0980 3.4547 1.4718 -0.5962

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