GENERAL INFO

Title: 000139372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -328.785787049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1020 0.2392 0.9322 0.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5232 -47.7829 -53.2805 -0.4704 1.1324 0.0894

JOB |

Energies

Energy Value Units
SCF Done: -328.785770688 Eh
Zero-point correction 0.185712 Eh
Thermal correction to Energy 0.194314 Eh
Thermal correction to Enthalpy 0.195258 Eh
Thermal correction to Gibbs Free Energy 0.152685 Eh
Sum of electronic and zero-point Energies -328.600058 Eh
Sum of electronic and thermal Energies -328.591457 Eh
Sum of electronic and thermal Enthalpies -328.590513 Eh
Sum of electronic and thermal Free Energies -328.633085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1069 -0.2422 0.9309 0.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4990 -47.8196 -53.3491 -0.4660 -0.9698 -0.0751

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