GENERAL INFO

Title: 000227593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143071
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: -668.462624101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7553 6.6331 -1.9711 7.1389

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7218 -81.2833 -83.3044 13.7215 -2.9778 0.6437

JOB |

Energies

Energy Value Units
SCF Done: -668.462597739 Eh
Zero-point correction 0.213940 Eh
Thermal correction to Energy 0.228515 Eh
Thermal correction to Enthalpy 0.229459 Eh
Thermal correction to Gibbs Free Energy 0.171231 Eh
Sum of electronic and zero-point Energies -668.248657 Eh
Sum of electronic and thermal Energies -668.234083 Eh
Sum of electronic and thermal Enthalpies -668.233139 Eh
Sum of electronic and thermal Free Energies -668.291366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4520 6.9828 0.3103 7.1390

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8521 -84.2726 -82.8675 14.7651 0.8692 0.2470

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