GENERAL INFO

Title: 000107000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 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: -370.471008686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2117 -0.6656 0.1589 1.3916

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6067 -57.7505 -60.1788 -1.4355 3.1833 1.1304

JOB |

Energies

Energy Value Units
SCF Done: -370.471048273 Eh
Zero-point correction 0.257621 Eh
Thermal correction to Energy 0.270155 Eh
Thermal correction to Enthalpy 0.271100 Eh
Thermal correction to Gibbs Free Energy 0.219361 Eh
Sum of electronic and zero-point Energies -370.213427 Eh
Sum of electronic and thermal Energies -370.200893 Eh
Sum of electronic and thermal Enthalpies -370.199949 Eh
Sum of electronic and thermal Free Energies -370.251688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2159 -0.6508 -0.1842 1.3913

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7196 -57.6146 -60.2295 1.2341 3.2295 -0.9531

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