GENERAL INFO

Title: 000211837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15NO3
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: -669.547997276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8824 3.2551 -3.0674 4.8526

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5500 -86.5836 -91.9325 4.5869 -12.5537 7.5238

JOB |

Energies

Energy Value Units
SCF Done: -669.548072042 Eh
Zero-point correction 0.235812 Eh
Thermal correction to Energy 0.251447 Eh
Thermal correction to Enthalpy 0.252392 Eh
Thermal correction to Gibbs Free Energy 0.190402 Eh
Sum of electronic and zero-point Energies -669.312260 Eh
Sum of electronic and thermal Energies -669.296625 Eh
Sum of electronic and thermal Enthalpies -669.295680 Eh
Sum of electronic and thermal Free Energies -669.357670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5751 4.1129 0.0059 4.8526

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8945 -91.6472 -81.9873 -12.6771 -5.5799 -0.9423

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