GENERAL INFO

Title: 000010982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6226
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: -370.471991239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2261 0.2634 0.8347 1.5065

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1459 -59.3028 -59.9183 2.3444 3.3192 -1.9892

JOB |

Energies

Energy Value Units
SCF Done: -370.471981439 Eh
Zero-point correction 0.257490 Eh
Thermal correction to Energy 0.270048 Eh
Thermal correction to Enthalpy 0.270992 Eh
Thermal correction to Gibbs Free Energy 0.218446 Eh
Sum of electronic and zero-point Energies -370.214491 Eh
Sum of electronic and thermal Energies -370.201933 Eh
Sum of electronic and thermal Enthalpies -370.200989 Eh
Sum of electronic and thermal Free Energies -370.253535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2146 -0.2447 -0.8570 1.5065

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0322 -59.1956 -60.1264 -2.2515 -3.4430 -2.0059

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