GENERAL INFO

Title: 000221135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130233
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: -522.703392537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2042 1.5617 -0.0003 1.5750

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5510 -77.4689 -83.4429 0.7472 0.0002 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -522.703377599 Eh
Zero-point correction 0.279338 Eh
Thermal correction to Energy 0.294013 Eh
Thermal correction to Enthalpy 0.294957 Eh
Thermal correction to Gibbs Free Energy 0.237588 Eh
Sum of electronic and zero-point Energies -522.424040 Eh
Sum of electronic and thermal Energies -522.409365 Eh
Sum of electronic and thermal Enthalpies -522.408421 Eh
Sum of electronic and thermal Free Energies -522.465790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2194 1.5596 -0.0003 1.5750

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5740 -77.1791 -83.4428 0.7860 0.0002 -0.0013

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