GENERAL INFO

Title: 000286595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185446
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: -368.079233245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0593 -0.0004 0.5752 1.2054

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5385 -55.4573 -57.6393 0.0004 -3.0310 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -368.079231073 Eh
Zero-point correction 0.220391 Eh
Thermal correction to Energy 0.228007 Eh
Thermal correction to Enthalpy 0.228951 Eh
Thermal correction to Gibbs Free Energy 0.188945 Eh
Sum of electronic and zero-point Energies -367.858840 Eh
Sum of electronic and thermal Energies -367.851224 Eh
Sum of electronic and thermal Enthalpies -367.850280 Eh
Sum of electronic and thermal Free Energies -367.890286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0543 0.0001 -0.5844 1.2054

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5098 -55.4573 -57.7291 0.0000 -3.0609 0.0002

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