GENERAL INFO

Title: 000297615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15NO5
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: -781.913415500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3646 6.0739 -0.1005 6.0856

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9357 -92.1604 -91.9173 -7.3888 5.8360 -1.7736

JOB |

Energies

Energy Value Units
SCF Done: -781.913405762 Eh
Zero-point correction 0.239557 Eh
Thermal correction to Energy 0.256995 Eh
Thermal correction to Enthalpy 0.257939 Eh
Thermal correction to Gibbs Free Energy 0.188979 Eh
Sum of electronic and zero-point Energies -781.673849 Eh
Sum of electronic and thermal Energies -781.656411 Eh
Sum of electronic and thermal Enthalpies -781.655467 Eh
Sum of electronic and thermal Free Energies -781.724427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3529 5.1018 -3.0287 6.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8199 -93.5277 -92.3983 8.5676 1.8658 1.2235

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