GENERAL INFO

Title: 000244191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149435
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: -522.656713713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8624 2.2317 0.2065 2.4014

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5062 -78.4553 -81.3872 -2.0899 -0.1024 -0.5979

JOB |

Energies

Energy Value Units
SCF Done: -522.656737591 Eh
Zero-point correction 0.276977 Eh
Thermal correction to Energy 0.292377 Eh
Thermal correction to Enthalpy 0.293321 Eh
Thermal correction to Gibbs Free Energy 0.235556 Eh
Sum of electronic and zero-point Energies -522.379761 Eh
Sum of electronic and thermal Energies -522.364360 Eh
Sum of electronic and thermal Enthalpies -522.363416 Eh
Sum of electronic and thermal Free Energies -522.421182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1132 -2.1224 0.1506 2.4014

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0977 -78.2364 -81.3360 -2.3989 0.0097 0.6563

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