GENERAL INFO

Title: 000041045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27657
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: -368.068620673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3519 -3.7683 -0.7844 4.0796

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1873 -63.5124 -56.1219 10.3558 1.7301 -0.5054

JOB |

Energies

Energy Value Units
SCF Done: -368.068634040 Eh
Zero-point correction 0.211947 Eh
Thermal correction to Energy 0.223587 Eh
Thermal correction to Enthalpy 0.224531 Eh
Thermal correction to Gibbs Free Energy 0.173598 Eh
Sum of electronic and zero-point Energies -367.856687 Eh
Sum of electronic and thermal Energies -367.845047 Eh
Sum of electronic and thermal Enthalpies -367.844103 Eh
Sum of electronic and thermal Free Energies -367.895036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1901 -3.7999 0.8869 4.0795

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6627 -64.9909 -56.1524 -10.8334 2.1060 0.8607

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