GENERAL INFO

Title: 000093610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 N 2 O 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: -654.328537461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3710 3.6193 1.5494 4.1689

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0638 -93.7855 -91.1633 -1.2858 -0.4286 -3.5467

JOB |

Energies

Energy Value Units
SCF Done: -654.328534212 Eh
Zero-point correction 0.327024 Eh
Thermal correction to Energy 0.342828 Eh
Thermal correction to Enthalpy 0.343772 Eh
Thermal correction to Gibbs Free Energy 0.283141 Eh
Sum of electronic and zero-point Energies -654.001511 Eh
Sum of electronic and thermal Energies -653.985706 Eh
Sum of electronic and thermal Enthalpies -653.984762 Eh
Sum of electronic and thermal Free Energies -654.045393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3202 -3.6431 1.5377 4.1689

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8211 -93.7433 -91.2284 -0.9813 0.2844 3.6222

Report data Creative Commons License
This HTML file Creative Commons License