GENERAL INFO

Title: 000034167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 1 O 2
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: -556.412335847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9377 2.1089 -0.7369 2.4228

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2851 -74.4471 -73.7301 6.8787 2.0755 -0.1959

JOB |

Energies

Energy Value Units
SCF Done: -556.412326102 Eh
Zero-point correction 0.227773 Eh
Thermal correction to Energy 0.240759 Eh
Thermal correction to Enthalpy 0.241703 Eh
Thermal correction to Gibbs Free Energy 0.187749 Eh
Sum of electronic and zero-point Energies -556.184553 Eh
Sum of electronic and thermal Energies -556.171567 Eh
Sum of electronic and thermal Enthalpies -556.170623 Eh
Sum of electronic and thermal Free Energies -556.224577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8925 2.0834 0.8554 2.4226

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9568 -75.0623 -73.8621 -6.6838 1.6833 -0.1003

Report data Creative Commons License
This HTML file Creative Commons License