GENERAL INFO

Title: 000075538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 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: -409.712618042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0153 -0.4463 0.9809 1.0778

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2938 -67.1081 -65.4117 -1.4747 4.5027 2.1112

JOB |

Energies

Energy Value Units
SCF Done: -409.712594305 Eh
Zero-point correction 0.285799 Eh
Thermal correction to Energy 0.299855 Eh
Thermal correction to Enthalpy 0.300799 Eh
Thermal correction to Gibbs Free Energy 0.243835 Eh
Sum of electronic and zero-point Energies -409.426795 Eh
Sum of electronic and thermal Energies -409.412739 Eh
Sum of electronic and thermal Enthalpies -409.411795 Eh
Sum of electronic and thermal Free Energies -409.468759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0076 0.3968 -1.0020 1.0778

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2302 -66.9166 -65.7106 1.2332 -4.5615 2.2367

Report data Creative Commons License
This HTML file Creative Commons License