GENERAL INFO

Title: 000076688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -330.029694399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1668 0.6176 -0.6187 1.4580

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0056 -50.2613 -49.5722 -2.4249 2.6903 0.0960

JOB |

Energies

Energy Value Units
SCF Done: -330.029708818 Eh
Zero-point correction 0.211100 Eh
Thermal correction to Energy 0.219867 Eh
Thermal correction to Enthalpy 0.220811 Eh
Thermal correction to Gibbs Free Energy 0.178163 Eh
Sum of electronic and zero-point Energies -329.818609 Eh
Sum of electronic and thermal Energies -329.809842 Eh
Sum of electronic and thermal Enthalpies -329.808897 Eh
Sum of electronic and thermal Free Energies -329.851546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1509 0.6307 -0.6353 1.4580

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8441 -50.3561 -49.6390 -2.5613 2.8138 0.1820

Report data Creative Commons License
This HTML file Creative Commons License