GENERAL INFO

Title: 000032322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -879.770391534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5658 -0.0551 0.0827 0.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7865 -96.1536 -115.1302 -1.7932 18.1457 6.3453

JOB |

Energies

Energy Value Units
SCF Done: -879.770388536 Eh
Zero-point correction 0.335943 Eh
Thermal correction to Energy 0.357414 Eh
Thermal correction to Enthalpy 0.358358 Eh
Thermal correction to Gibbs Free Energy 0.279334 Eh
Sum of electronic and zero-point Energies -879.434446 Eh
Sum of electronic and thermal Energies -879.412974 Eh
Sum of electronic and thermal Enthalpies -879.412030 Eh
Sum of electronic and thermal Free Energies -879.491054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5588 0.0942 0.0946 0.5745

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9257 -95.9327 -116.1990 -1.6156 -17.4982 -7.0216

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