GENERAL INFO

Title: 000026136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17153
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: -368.077869640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0292 0.0447 0.7218 0.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1238 -55.6607 -57.3994 0.0454 0.2903 -0.0987

JOB |

Energies

Energy Value Units
SCF Done: -368.077862437 Eh
Zero-point correction 0.218148 Eh
Thermal correction to Energy 0.226371 Eh
Thermal correction to Enthalpy 0.227315 Eh
Thermal correction to Gibbs Free Energy 0.185436 Eh
Sum of electronic and zero-point Energies -367.859714 Eh
Sum of electronic and thermal Energies -367.851492 Eh
Sum of electronic and thermal Enthalpies -367.850548 Eh
Sum of electronic and thermal Free Energies -367.892427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0315 0.0326 0.7223 0.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1212 -55.6585 -57.4230 0.0369 0.2886 -0.0718

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