GENERAL INFO

Title: 000106310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -329.217925888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0898 -0.6582 -0.4394 0.7964

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.3424 -35.3682 -45.3198 -0.7992 0.4453 -0.5513

JOB |

Energies

Energy Value Units
SCF Done: -329.217931299 Eh
Zero-point correction 0.199892 Eh
Thermal correction to Energy 0.209152 Eh
Thermal correction to Enthalpy 0.210096 Eh
Thermal correction to Gibbs Free Energy 0.165505 Eh
Sum of electronic and zero-point Energies -329.018039 Eh
Sum of electronic and thermal Energies -329.008780 Eh
Sum of electronic and thermal Enthalpies -329.007835 Eh
Sum of electronic and thermal Free Energies -329.052426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3789 0.6438 -0.4863 0.8914

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.3313 -35.4337 -45.2321 -0.7434 -0.9123 0.7237

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