GENERAL INFO

Title: 000000016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 N 2 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: -729.516174667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 0.0012 -0.0004 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0096 -90.7739 -99.0192 -9.9406 -16.4324 -7.6966

JOB |

Energies

Energy Value Units
SCF Done: -729.516228461 Eh
Zero-point correction 0.333147 Eh
Thermal correction to Energy 0.349976 Eh
Thermal correction to Enthalpy 0.350920 Eh
Thermal correction to Gibbs Free Energy 0.288042 Eh
Sum of electronic and zero-point Energies -729.183081 Eh
Sum of electronic and thermal Energies -729.166253 Eh
Sum of electronic and thermal Enthalpies -729.165309 Eh
Sum of electronic and thermal Free Energies -729.228187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 -0.0014 -0.0004 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9019 -94.4112 -99.4859 -12.1613 15.0703 10.4380

Report data Creative Commons License
This HTML file Creative Commons License