GENERAL INFO

Title: 000213536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124761
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: -522.690430530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9070 -0.6514 -0.5143 1.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4959 -80.2586 -79.7862 -1.1956 -1.5185 -5.7518

JOB |

Energies

Energy Value Units
SCF Done: -522.690379227 Eh
Zero-point correction 0.281028 Eh
Thermal correction to Energy 0.295338 Eh
Thermal correction to Enthalpy 0.296283 Eh
Thermal correction to Gibbs Free Energy 0.238595 Eh
Sum of electronic and zero-point Energies -522.409352 Eh
Sum of electronic and thermal Energies -522.395041 Eh
Sum of electronic and thermal Enthalpies -522.394097 Eh
Sum of electronic and thermal Free Energies -522.451784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7869 0.2978 0.8974 1.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5030 -74.5994 -85.9268 0.0534 0.9453 -2.0715

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