GENERAL INFO

Title: 000139756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -368.045033603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3968 0.1347 -0.6801 0.7988

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3366 -56.2505 -56.6533 -0.9191 -0.1833 -0.5573

JOB |

Energies

Energy Value Units
SCF Done: -368.045020426 Eh
Zero-point correction 0.215133 Eh
Thermal correction to Energy 0.224532 Eh
Thermal correction to Enthalpy 0.225476 Eh
Thermal correction to Gibbs Free Energy 0.180726 Eh
Sum of electronic and zero-point Energies -367.829887 Eh
Sum of electronic and thermal Energies -367.820489 Eh
Sum of electronic and thermal Enthalpies -367.819544 Eh
Sum of electronic and thermal Free Energies -367.864294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3934 -0.1550 0.6777 0.7988

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3699 -56.2097 -56.7286 0.9107 0.2475 -0.5535

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