GENERAL INFO

Title: 000117512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -802.498686604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5890 -2.7143 -2.8428 3.9744

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2591 -108.8826 -101.8870 -3.8297 -9.1093 1.8428

JOB |

Energies

Energy Value Units
SCF Done: -802.498746567 Eh
Zero-point correction 0.302984 Eh
Thermal correction to Energy 0.321747 Eh
Thermal correction to Enthalpy 0.322691 Eh
Thermal correction to Gibbs Free Energy 0.257019 Eh
Sum of electronic and zero-point Energies -802.195763 Eh
Sum of electronic and thermal Energies -802.177000 Eh
Sum of electronic and thermal Enthalpies -802.176056 Eh
Sum of electronic and thermal Free Energies -802.241728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3355 -2.8027 -2.7979 3.9744

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3713 -107.7069 -101.6276 -6.5291 -9.3991 2.9030

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