GENERAL INFO

Title: 000210424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 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: -674.230025314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1035 -1.1579 -0.2712 4.2724

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1484 -107.3523 -90.2268 -2.1760 -0.1882 -0.8875

JOB |

Energies

Energy Value Units
SCF Done: -674.230027466 Eh
Zero-point correction 0.312687 Eh
Thermal correction to Energy 0.329561 Eh
Thermal correction to Enthalpy 0.330505 Eh
Thermal correction to Gibbs Free Energy 0.267235 Eh
Sum of electronic and zero-point Energies -673.917340 Eh
Sum of electronic and thermal Energies -673.900466 Eh
Sum of electronic and thermal Enthalpies -673.899522 Eh
Sum of electronic and thermal Free Energies -673.962793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1008 -1.1722 -0.2509 4.2724

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4219 -107.4026 -90.1983 -1.9334 -0.1199 -0.5717

Report data Creative Commons License
This HTML file Creative Commons License