GENERAL INFO

Title: 000250707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15N
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: -368.034958691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0739 -0.0547 0.9867 1.4594

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2064 -56.4474 -58.0025 0.9644 0.9506 -0.6808

JOB |

Energies

Energy Value Units
SCF Done: -368.034991558 Eh
Zero-point correction 0.214516 Eh
Thermal correction to Energy 0.224576 Eh
Thermal correction to Enthalpy 0.225520 Eh
Thermal correction to Gibbs Free Energy 0.177862 Eh
Sum of electronic and zero-point Energies -367.820475 Eh
Sum of electronic and thermal Energies -367.810416 Eh
Sum of electronic and thermal Enthalpies -367.809472 Eh
Sum of electronic and thermal Free Energies -367.857129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0015 0.1925 1.0434 1.4590

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1098 -56.2982 -58.2952 0.7622 -0.9489 0.4798

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