GENERAL INFO

Title: 000280909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176244
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: -668.431458679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9032 -2.4296 0.5350 3.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6144 -72.3344 -85.4516 -9.3089 8.3828 -7.0870

JOB |

Energies

Energy Value Units
SCF Done: -668.431457174 Eh
Zero-point correction 0.215556 Eh
Thermal correction to Energy 0.230006 Eh
Thermal correction to Enthalpy 0.230950 Eh
Thermal correction to Gibbs Free Energy 0.173359 Eh
Sum of electronic and zero-point Energies -668.215901 Eh
Sum of electronic and thermal Energies -668.201451 Eh
Sum of electronic and thermal Enthalpies -668.200507 Eh
Sum of electronic and thermal Free Energies -668.258098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1376 -2.2669 -0.3224 3.1325

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9547 -68.7989 -86.5941 9.3423 6.8511 6.5870

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