GENERAL INFO

Title: 000260429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO3
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: -667.169442695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9697 2.9515 -2.2756 4.7654

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4821 -79.0496 -83.3470 -14.0831 -12.9533 -0.5282

JOB |

Energies

Energy Value Units
SCF Done: -667.169443806 Eh
Zero-point correction 0.191648 Eh
Thermal correction to Energy 0.205310 Eh
Thermal correction to Enthalpy 0.206254 Eh
Thermal correction to Gibbs Free Energy 0.148055 Eh
Sum of electronic and zero-point Energies -666.977795 Eh
Sum of electronic and thermal Energies -666.964134 Eh
Sum of electronic and thermal Enthalpies -666.963190 Eh
Sum of electronic and thermal Free Energies -667.021389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9733 2.6317 2.6352 4.7656

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3479 -78.9577 -83.3218 15.6493 -10.6234 0.8378

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