GENERAL INFO

Title: 000137223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 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: -366.796090378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2886 -0.0281 0.1351 4.2909

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0261 -53.5182 -57.2617 -0.4490 -0.0078 3.4408

JOB |

Energies

Energy Value Units
SCF Done: -366.796086585 Eh
Zero-point correction 0.188001 Eh
Thermal correction to Energy 0.199334 Eh
Thermal correction to Enthalpy 0.200278 Eh
Thermal correction to Gibbs Free Energy 0.150628 Eh
Sum of electronic and zero-point Energies -366.608086 Eh
Sum of electronic and thermal Energies -366.596753 Eh
Sum of electronic and thermal Enthalpies -366.595809 Eh
Sum of electronic and thermal Free Energies -366.645459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2848 0.1261 -0.1944 4.2911

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1874 -53.1917 -57.5868 0.3585 0.1208 3.2555

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