GENERAL INFO

Title: 000031179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -369.259636366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3185 0.6024 -0.4580 1.5202

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8256 -55.5812 -58.8498 -0.9757 -2.7258 -0.2205

JOB |

Energies

Energy Value Units
SCF Done: -369.259689271 Eh
Zero-point correction 0.234412 Eh
Thermal correction to Energy 0.246436 Eh
Thermal correction to Enthalpy 0.247380 Eh
Thermal correction to Gibbs Free Energy 0.196813 Eh
Sum of electronic and zero-point Energies -369.025278 Eh
Sum of electronic and thermal Energies -369.013253 Eh
Sum of electronic and thermal Enthalpies -369.012309 Eh
Sum of electronic and thermal Free Energies -369.062876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3090 0.4970 0.5932 1.5207

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5428 -55.7780 -59.1249 1.0244 -2.3480 0.6658

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