GENERAL INFO

Title: 000118232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 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: -331.220533804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2071 -0.4441 0.3260 1.3268

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8273 -51.2692 -54.0867 1.4653 2.6431 0.6808

JOB |

Energies

Energy Value Units
SCF Done: -331.220543029 Eh
Zero-point correction 0.229683 Eh
Thermal correction to Energy 0.240872 Eh
Thermal correction to Enthalpy 0.241817 Eh
Thermal correction to Gibbs Free Energy 0.193515 Eh
Sum of electronic and zero-point Energies -330.990860 Eh
Sum of electronic and thermal Energies -330.979671 Eh
Sum of electronic and thermal Enthalpies -330.978726 Eh
Sum of electronic and thermal Free Energies -331.027028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1933 -0.4758 -0.3320 1.3269

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7086 -51.3802 -54.1411 -1.2687 2.6536 -0.8612

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