GENERAL INFO

Title: 000243520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147630
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: -368.049534616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0801 1.7668 -0.0166 2.0709

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0432 -57.0845 -58.9299 -0.7445 0.0033 -0.0225

JOB |

Energies

Energy Value Units
SCF Done: -368.049541935 Eh
Zero-point correction 0.209375 Eh
Thermal correction to Energy 0.221163 Eh
Thermal correction to Enthalpy 0.222107 Eh
Thermal correction to Gibbs Free Energy 0.172000 Eh
Sum of electronic and zero-point Energies -367.840167 Eh
Sum of electronic and thermal Energies -367.828379 Eh
Sum of electronic and thermal Enthalpies -367.827435 Eh
Sum of electronic and thermal Free Energies -367.877542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0388 -1.7915 0.0071 2.0709

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9339 -57.3412 -58.9302 -0.5314 0.0062 -0.0008

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