GENERAL INFO

Title: 000143331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75693
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: -366.860394116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7211 -1.1765 0.2298 1.3989

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2440 -54.5976 -57.3403 -0.0901 1.6921 1.6085

JOB |

Energies

Energy Value Units
SCF Done: -366.860362121 Eh
Zero-point correction 0.194398 Eh
Thermal correction to Energy 0.202480 Eh
Thermal correction to Enthalpy 0.203425 Eh
Thermal correction to Gibbs Free Energy 0.162081 Eh
Sum of electronic and zero-point Energies -366.665964 Eh
Sum of electronic and thermal Energies -366.657882 Eh
Sum of electronic and thermal Enthalpies -366.656937 Eh
Sum of electronic and thermal Free Energies -366.698281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7433 -1.1713 -0.1817 1.3991

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2373 -54.8031 -57.2913 -0.0167 1.5611 -1.7113

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