GENERAL INFO

Title: 000273845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170288
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: -668.412156303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8089 -1.1645 -0.4260 1.4805

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6831 -103.8906 -80.0636 -5.9961 5.1795 -1.9315

JOB |

Energies

Energy Value Units
SCF Done: -668.412126705 Eh
Zero-point correction 0.216785 Eh
Thermal correction to Energy 0.230118 Eh
Thermal correction to Enthalpy 0.231063 Eh
Thermal correction to Gibbs Free Energy 0.175162 Eh
Sum of electronic and zero-point Energies -668.195342 Eh
Sum of electronic and thermal Energies -668.182008 Eh
Sum of electronic and thermal Enthalpies -668.181064 Eh
Sum of electronic and thermal Free Energies -668.236965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8592 -1.0397 0.6107 1.4806

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2276 -101.8997 -81.6142 8.2550 3.5225 5.9515

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