GENERAL INFO

Title: 000144043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77499
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: -521.493688235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8340 0.0000 0.0004 1.8340

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0237 -74.8238 -81.0137 0.0007 0.0008 -1.7676

JOB |

Energies

Energy Value Units
SCF Done: -521.493623309 Eh
Zero-point correction 0.260499 Eh
Thermal correction to Energy 0.273243 Eh
Thermal correction to Enthalpy 0.274187 Eh
Thermal correction to Gibbs Free Energy 0.221661 Eh
Sum of electronic and zero-point Energies -521.233124 Eh
Sum of electronic and thermal Energies -521.220381 Eh
Sum of electronic and thermal Enthalpies -521.219436 Eh
Sum of electronic and thermal Free Energies -521.271962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8346 0.0007 0.0005 1.8346

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4430 -74.3563 -81.4830 0.0003 0.0008 0.0006

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