GENERAL INFO

Title: 000280458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176589
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: -668.450918243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9056 -1.5034 1.1282 2.0864

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6790 -82.0676 -83.8497 8.9325 4.3339 -5.9957

JOB |

Energies

Energy Value Units
SCF Done: -668.450898808 Eh
Zero-point correction 0.217514 Eh
Thermal correction to Energy 0.231399 Eh
Thermal correction to Enthalpy 0.232344 Eh
Thermal correction to Gibbs Free Energy 0.174208 Eh
Sum of electronic and zero-point Energies -668.233385 Eh
Sum of electronic and thermal Energies -668.219499 Eh
Sum of electronic and thermal Enthalpies -668.218555 Eh
Sum of electronic and thermal Free Energies -668.276691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9402 -1.3276 -1.3070 2.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3366 -83.6602 -82.3650 -9.1437 3.2193 6.1081

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