GENERAL INFO

Title: 000275941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N
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: -522.603570186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6605 1.4023 -1.2067 1.9644

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6951 -84.4163 -78.4012 -5.0448 6.2065 4.3653

JOB |

Energies

Energy Value Units
SCF Done: -522.603583909 Eh
Zero-point correction 0.281857 Eh
Thermal correction to Energy 0.294927 Eh
Thermal correction to Enthalpy 0.295871 Eh
Thermal correction to Gibbs Free Energy 0.242773 Eh
Sum of electronic and zero-point Energies -522.321727 Eh
Sum of electronic and thermal Energies -522.308657 Eh
Sum of electronic and thermal Enthalpies -522.307713 Eh
Sum of electronic and thermal Free Energies -522.360811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6338 1.3963 1.2278 1.9644

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4704 -84.4590 -78.6150 4.8964 6.2189 -4.5459

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