GENERAL INFO

Title: 000054378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34810
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: -368.045592618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3136 -0.9296 -0.9199 1.3449

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4210 -59.2286 -55.0634 -3.8312 -2.8885 -1.3040

JOB |

Energies

Energy Value Units
SCF Done: -368.045591987 Eh
Zero-point correction 0.216907 Eh
Thermal correction to Energy 0.225833 Eh
Thermal correction to Enthalpy 0.226777 Eh
Thermal correction to Gibbs Free Energy 0.184002 Eh
Sum of electronic and zero-point Energies -367.828685 Eh
Sum of electronic and thermal Energies -367.819759 Eh
Sum of electronic and thermal Enthalpies -367.818815 Eh
Sum of electronic and thermal Free Energies -367.861590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2941 0.9300 0.9260 1.3449

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2718 -59.2771 -55.1251 3.7585 2.8921 -1.3714

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