GENERAL INFO

Title: 000075275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -763.257097066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5685 0.5312 -0.9838 3.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2721 -77.0104 -89.3093 -1.8373 -9.0764 -8.0768

JOB |

Energies

Energy Value Units
SCF Done: -763.257002945 Eh
Zero-point correction 0.275263 Eh
Thermal correction to Energy 0.292953 Eh
Thermal correction to Enthalpy 0.293898 Eh
Thermal correction to Gibbs Free Energy 0.229698 Eh
Sum of electronic and zero-point Energies -762.981740 Eh
Sum of electronic and thermal Energies -762.964049 Eh
Sum of electronic and thermal Enthalpies -762.963105 Eh
Sum of electronic and thermal Free Energies -763.027305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9800 3.4763 -0.9728 3.7405

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2226 -95.9572 -89.8225 -7.5525 3.0062 -11.5788

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