GENERAL INFO

Title: 000018743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13316
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: -330.401336135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7284 -0.0001 -0.0264 2.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8980 -42.1726 -43.1701 0.0000 0.0159 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -330.401348548 Eh
Zero-point correction 0.225235 Eh
Thermal correction to Energy 0.233829 Eh
Thermal correction to Enthalpy 0.234774 Eh
Thermal correction to Gibbs Free Energy 0.193084 Eh
Sum of electronic and zero-point Energies -330.176113 Eh
Sum of electronic and thermal Energies -330.167519 Eh
Sum of electronic and thermal Enthalpies -330.166575 Eh
Sum of electronic and thermal Free Energies -330.208265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5458 0.0000 -0.0554 2.5464

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0992 -42.1725 -43.1685 0.0000 -0.0547 0.0000

Report data Creative Commons License
This HTML file Creative Commons License