GENERAL INFO

Title: 000122474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91922
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: -370.458467565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4196 -0.3852 0.7456 0.9383

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3084 -61.0135 -60.0667 0.3760 0.3561 2.0354

JOB |

Energies

Energy Value Units
SCF Done: -370.458485370 Eh
Zero-point correction 0.256423 Eh
Thermal correction to Energy 0.268491 Eh
Thermal correction to Enthalpy 0.269435 Eh
Thermal correction to Gibbs Free Energy 0.220988 Eh
Sum of electronic and zero-point Energies -370.202062 Eh
Sum of electronic and thermal Energies -370.189995 Eh
Sum of electronic and thermal Enthalpies -370.189050 Eh
Sum of electronic and thermal Free Energies -370.237497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3857 0.4623 -0.7203 0.9388

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3023 -61.3678 -59.7907 -0.1743 -0.4891 1.9525

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