GENERAL INFO

Title: 000007415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -369.262227535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0079 -0.0001 -0.8108 0.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6044 -56.9141 -59.7512 0.0000 1.4831 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -369.262215438 Eh
Zero-point correction 0.238208 Eh
Thermal correction to Energy 0.248172 Eh
Thermal correction to Enthalpy 0.249116 Eh
Thermal correction to Gibbs Free Energy 0.203407 Eh
Sum of electronic and zero-point Energies -369.024007 Eh
Sum of electronic and thermal Energies -369.014044 Eh
Sum of electronic and thermal Enthalpies -369.013100 Eh
Sum of electronic and thermal Free Energies -369.058808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0050 0.0000 0.8108 0.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5589 -56.9141 -59.8358 0.0001 -1.4035 0.0000

Report data Creative Commons License
This HTML file Creative Commons License