GENERAL INFO

Title: 000001855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -760.861034209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9596 -1.4713 0.2414 6.1433

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1980 -92.7384 -86.1861 -4.1534 4.8781 2.1079

JOB |

Energies

Energy Value Units
SCF Done: -760.860996449 Eh
Zero-point correction 0.232808 Eh
Thermal correction to Energy 0.248206 Eh
Thermal correction to Enthalpy 0.249150 Eh
Thermal correction to Gibbs Free Energy 0.190185 Eh
Sum of electronic and zero-point Energies -760.628188 Eh
Sum of electronic and thermal Energies -760.612791 Eh
Sum of electronic and thermal Enthalpies -760.611846 Eh
Sum of electronic and thermal Free Energies -760.670811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9204 -1.5953 -0.3771 6.1432

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8014 -92.2944 -86.3905 3.3629 4.7235 -2.3778

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