GENERAL INFO

Title: 000271143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172273
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: -522.692830961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6500 1.9068 -0.1158 3.2668

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3180 -82.8742 -76.3983 4.9173 1.4054 2.1499

JOB |

Energies

Energy Value Units
SCF Done: -522.692825614 Eh
Zero-point correction 0.281106 Eh
Thermal correction to Energy 0.295438 Eh
Thermal correction to Enthalpy 0.296383 Eh
Thermal correction to Gibbs Free Energy 0.238415 Eh
Sum of electronic and zero-point Energies -522.411720 Eh
Sum of electronic and thermal Energies -522.397387 Eh
Sum of electronic and thermal Enthalpies -522.396443 Eh
Sum of electronic and thermal Free Energies -522.454411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6027 1.9464 -0.3357 3.2673

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9366 -82.6426 -77.0073 5.6736 0.8130 2.8591

Report data Creative Commons License
This HTML file Creative Commons License