GENERAL INFO

Title: 000115659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93770
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: -368.002314321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9110 1.3308 -0.4113 1.6644

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6491 -51.3491 -58.5462 0.1698 1.7997 0.5562

JOB |

Energies

Energy Value Units
SCF Done: -368.002315584 Eh
Zero-point correction 0.209771 Eh
Thermal correction to Energy 0.221658 Eh
Thermal correction to Enthalpy 0.222602 Eh
Thermal correction to Gibbs Free Energy 0.173101 Eh
Sum of electronic and zero-point Energies -367.792545 Eh
Sum of electronic and thermal Energies -367.780657 Eh
Sum of electronic and thermal Enthalpies -367.779713 Eh
Sum of electronic and thermal Free Energies -367.829215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9939 -1.2719 -0.4052 1.6643

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4406 -51.6270 -58.5646 0.4946 -1.7738 -0.5447

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