GENERAL INFO

Title: 000052010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -330.353994925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0584 -0.0652 -0.0569 4.0593

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9342 -43.7300 -42.4499 -0.2861 0.9035 -0.3844

JOB |

Energies

Energy Value Units
SCF Done: -330.353989501 Eh
Zero-point correction 0.222150 Eh
Thermal correction to Energy 0.231974 Eh
Thermal correction to Enthalpy 0.232918 Eh
Thermal correction to Gibbs Free Energy 0.187992 Eh
Sum of electronic and zero-point Energies -330.131840 Eh
Sum of electronic and thermal Energies -330.122015 Eh
Sum of electronic and thermal Enthalpies -330.121071 Eh
Sum of electronic and thermal Free Energies -330.165998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6924 -0.0455 -0.0326 3.6928

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.5124 -43.8279 -42.3648 -0.1234 0.8903 0.0888

Report data Creative Commons License
This HTML file Creative Commons License