GENERAL INFO

Title: 000089606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 N 2 O 4
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: -881.007869270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4494 0.0294 -0.1119 0.4641

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9947 -104.0129 -113.3827 4.8551 16.9543 -12.3528

JOB |

Energies

Energy Value Units
SCF Done: -881.007839980 Eh
Zero-point correction 0.357939 Eh
Thermal correction to Energy 0.380507 Eh
Thermal correction to Enthalpy 0.381451 Eh
Thermal correction to Gibbs Free Energy 0.300978 Eh
Sum of electronic and zero-point Energies -880.649901 Eh
Sum of electronic and thermal Energies -880.627333 Eh
Sum of electronic and thermal Enthalpies -880.626389 Eh
Sum of electronic and thermal Free Energies -880.706862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4470 0.0222 0.1215 0.4638

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0255 -103.4766 -114.9005 -3.9745 16.4505 12.5435

Report data Creative Commons License
This HTML file Creative Commons License