GENERAL INFO

Title: 000260711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13N
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: -366.837387400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3668 1.4833 -0.6513 4.6576

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4345 -52.9576 -55.0592 2.8153 -2.7683 0.4105

JOB |

Energies

Energy Value Units
SCF Done: -366.837441711 Eh
Zero-point correction 0.189786 Eh
Thermal correction to Energy 0.200201 Eh
Thermal correction to Enthalpy 0.201145 Eh
Thermal correction to Gibbs Free Energy 0.154379 Eh
Sum of electronic and zero-point Energies -366.647656 Eh
Sum of electronic and thermal Energies -366.637241 Eh
Sum of electronic and thermal Enthalpies -366.636297 Eh
Sum of electronic and thermal Free Energies -366.683062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4047 -1.2722 0.8218 4.6578

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1754 -52.6185 -55.1355 -1.9208 3.2577 0.0276

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