GENERAL INFO

Title: 000171304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 O 3
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: -667.233701753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2234 -1.9459 1.3246 7.5973

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9598 -65.5565 -81.1450 -0.6808 2.5053 0.2751

JOB |

Energies

Energy Value Units
SCF Done: -667.233705201 Eh
Zero-point correction 0.194759 Eh
Thermal correction to Energy 0.207298 Eh
Thermal correction to Enthalpy 0.208243 Eh
Thermal correction to Gibbs Free Energy 0.155468 Eh
Sum of electronic and zero-point Energies -667.038946 Eh
Sum of electronic and thermal Energies -667.026407 Eh
Sum of electronic and thermal Enthalpies -667.025463 Eh
Sum of electronic and thermal Free Energies -667.078237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2420 -1.8430 -1.3695 7.5973

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1000 -65.5388 -81.1220 1.1744 2.3292 -0.1003

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