GENERAL INFO

Title: 000128593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 N 2 O 5
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: -956.029389232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3895 4.4231 -5.8833 7.4905

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4332 -116.9947 -114.0446 -2.4170 10.7662 2.9157

JOB |

Energies

Energy Value Units
SCF Done: -956.029269881 Eh
Zero-point correction 0.365946 Eh
Thermal correction to Energy 0.386622 Eh
Thermal correction to Enthalpy 0.387567 Eh
Thermal correction to Gibbs Free Energy 0.316718 Eh
Sum of electronic and zero-point Energies -955.663324 Eh
Sum of electronic and thermal Energies -955.642648 Eh
Sum of electronic and thermal Enthalpies -955.641703 Eh
Sum of electronic and thermal Free Energies -955.712552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2728 4.4080 4.2912 7.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5701 -108.3040 -114.2738 7.8628 8.8027 3.6798

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