GENERAL INFO

Title: 000077702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -331.220107188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2816 0.3966 -1.0381 1.1464

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4596 -50.8470 -55.4426 0.1403 1.1841 -1.4439

JOB |

Energies

Energy Value Units
SCF Done: -331.220087133 Eh
Zero-point correction 0.229523 Eh
Thermal correction to Energy 0.240598 Eh
Thermal correction to Enthalpy 0.241542 Eh
Thermal correction to Gibbs Free Energy 0.194378 Eh
Sum of electronic and zero-point Energies -330.990564 Eh
Sum of electronic and thermal Energies -330.979489 Eh
Sum of electronic and thermal Enthalpies -330.978545 Eh
Sum of electronic and thermal Free Energies -331.025709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2699 0.4610 -1.0144 1.1464

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4400 -50.6954 -55.6552 0.0451 1.1762 -1.1309

Report data Creative Commons License
This HTML file Creative Commons License