GENERAL INFO

Title: 000255672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156333
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: -819.947060504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5002 -1.5364 2.2564 5.2634

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2348 -87.0600 -95.4251 -3.9677 -1.4967 4.0416

JOB |

Energies

Energy Value Units
SCF Done: -819.947000685 Eh
Zero-point correction 0.245387 Eh
Thermal correction to Energy 0.262753 Eh
Thermal correction to Enthalpy 0.263697 Eh
Thermal correction to Gibbs Free Energy 0.197447 Eh
Sum of electronic and zero-point Energies -819.701614 Eh
Sum of electronic and thermal Energies -819.684248 Eh
Sum of electronic and thermal Enthalpies -819.683304 Eh
Sum of electronic and thermal Free Energies -819.749554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2275 -4.1525 2.9905 5.2624

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5227 -97.6195 -96.8134 4.6055 3.2683 2.9928

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