GENERAL INFO

Title: 000241552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14N2O4
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: -684.730524991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0926 0.1033 0.2316 5.0989

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0963 -91.5065 -71.6150 0.4213 9.4660 6.8116

JOB |

Energies

Energy Value Units
SCF Done: -684.730558239 Eh
Zero-point correction 0.220899 Eh
Thermal correction to Energy 0.235564 Eh
Thermal correction to Enthalpy 0.236508 Eh
Thermal correction to Gibbs Free Energy 0.177087 Eh
Sum of electronic and zero-point Energies -684.509659 Eh
Sum of electronic and thermal Energies -684.494995 Eh
Sum of electronic and thermal Enthalpies -684.494050 Eh
Sum of electronic and thermal Free Energies -684.553471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0770 0.4710 0.0772 5.0994

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0212 -90.2719 -74.5576 -4.5705 8.4742 -8.4428

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