GENERAL INFO

Title: 000266592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165789
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: -668.429791422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6891 -1.3279 -2.9327 3.6356

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8050 -78.3850 -82.1388 -9.0204 -14.4165 -2.5856

JOB |

Energies

Energy Value Units
SCF Done: -668.429800172 Eh
Zero-point correction 0.214554 Eh
Thermal correction to Energy 0.229525 Eh
Thermal correction to Enthalpy 0.230469 Eh
Thermal correction to Gibbs Free Energy 0.172791 Eh
Sum of electronic and zero-point Energies -668.215246 Eh
Sum of electronic and thermal Energies -668.200275 Eh
Sum of electronic and thermal Enthalpies -668.199331 Eh
Sum of electronic and thermal Free Energies -668.257009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5584 -1.9046 2.6763 3.6357

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8573 -78.9956 -82.6583 11.7409 -11.9834 3.5773

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