GENERAL INFO

Title: 000054380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34808
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: -368.038092517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4897 0.6139 0.8223 1.1370

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1406 -54.0341 -58.1926 0.6155 -0.5959 -1.6327

JOB |

Energies

Energy Value Units
SCF Done: -368.038086455 Eh
Zero-point correction 0.215562 Eh
Thermal correction to Energy 0.224976 Eh
Thermal correction to Enthalpy 0.225921 Eh
Thermal correction to Gibbs Free Energy 0.180863 Eh
Sum of electronic and zero-point Energies -367.822525 Eh
Sum of electronic and thermal Energies -367.813110 Eh
Sum of electronic and thermal Enthalpies -367.812166 Eh
Sum of electronic and thermal Free Energies -367.857223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4969 -0.5769 -0.8443 1.1369

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2556 -53.8729 -58.4039 -0.5445 0.6806 -1.4625

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