GENERAL INFO

Title: 000145558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: -522.691811956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7611 1.1066 -0.5314 1.4443

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1165 -75.9810 -82.4895 -7.7204 1.1155 2.1682

JOB |

Energies

Energy Value Units
SCF Done: -522.691723527 Eh
Zero-point correction 0.282207 Eh
Thermal correction to Energy 0.295863 Eh
Thermal correction to Enthalpy 0.296807 Eh
Thermal correction to Gibbs Free Energy 0.239499 Eh
Sum of electronic and zero-point Energies -522.409516 Eh
Sum of electronic and thermal Energies -522.395861 Eh
Sum of electronic and thermal Enthalpies -522.394917 Eh
Sum of electronic and thermal Free Energies -522.452225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7693 -1.0125 -0.6849 1.4443

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4581 -75.5916 -82.9985 -7.1796 -2.0046 -1.1806

Report data Creative Commons License
This HTML file Creative Commons License