GENERAL INFO

Title: 000291453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO3
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: -668.460630273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0216 -4.3650 -0.8623 6.7092

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0703 -81.4313 -87.5551 -4.3866 -4.6815 -0.8730

JOB |

Energies

Energy Value Units
SCF Done: -668.460634800 Eh
Zero-point correction 0.214592 Eh
Thermal correction to Energy 0.229647 Eh
Thermal correction to Enthalpy 0.230591 Eh
Thermal correction to Gibbs Free Energy 0.171199 Eh
Sum of electronic and zero-point Energies -668.246043 Eh
Sum of electronic and thermal Energies -668.230988 Eh
Sum of electronic and thermal Enthalpies -668.230044 Eh
Sum of electronic and thermal Free Energies -668.289436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3697 3.6176 1.7571 6.7088

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7565 -85.4110 -85.9719 -4.2329 3.0997 1.8229

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