GENERAL INFO

Title: 000042365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1
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: -521.493631102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7698 0.2432 0.7313 1.0893

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5307 -72.6986 -83.4497 0.3476 -1.4964 -0.9931

JOB |

Energies

Energy Value Units
SCF Done: -521.493636737 Eh
Zero-point correction 0.261270 Eh
Thermal correction to Energy 0.273628 Eh
Thermal correction to Enthalpy 0.274572 Eh
Thermal correction to Gibbs Free Energy 0.222325 Eh
Sum of electronic and zero-point Energies -521.232366 Eh
Sum of electronic and thermal Energies -521.220009 Eh
Sum of electronic and thermal Enthalpies -521.219064 Eh
Sum of electronic and thermal Free Energies -521.271312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7650 0.2412 0.7369 1.0892

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8020 -72.6764 -83.5116 0.4639 -1.3569 -0.7304

Report data Creative Commons License
This HTML file Creative Commons License