GENERAL INFO

Title: 000276314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15NO5
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: -819.946085617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0981 0.9325 -1.3638 1.6550

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6285 -106.2120 -96.1676 -8.9623 -7.5533 -1.4738

JOB |

Energies

Energy Value Units
SCF Done: -819.946077307 Eh
Zero-point correction 0.245568 Eh
Thermal correction to Energy 0.262953 Eh
Thermal correction to Enthalpy 0.263897 Eh
Thermal correction to Gibbs Free Energy 0.197728 Eh
Sum of electronic and zero-point Energies -819.700510 Eh
Sum of electronic and thermal Energies -819.683124 Eh
Sum of electronic and thermal Enthalpies -819.682180 Eh
Sum of electronic and thermal Free Energies -819.748349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0641 0.2537 1.6344 1.6552

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2601 -105.8955 -95.8673 10.5087 -3.5870 -2.8391

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