GENERAL INFO

Title: 000233709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138544
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: -368.025781800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2071 -0.8532 -0.3150 0.9328

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0616 -55.9150 -56.9172 -1.0343 0.1916 -1.5458

JOB |

Energies

Energy Value Units
SCF Done: -368.025771568 Eh
Zero-point correction 0.210946 Eh
Thermal correction to Energy 0.222489 Eh
Thermal correction to Enthalpy 0.223433 Eh
Thermal correction to Gibbs Free Energy 0.172626 Eh
Sum of electronic and zero-point Energies -367.814826 Eh
Sum of electronic and thermal Energies -367.803283 Eh
Sum of electronic and thermal Enthalpies -367.802338 Eh
Sum of electronic and thermal Free Energies -367.853146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2043 0.8143 -0.4065 0.9328

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0659 -55.6209 -57.2325 -1.0435 -0.0732 1.3996

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