GENERAL INFO

Title: 000294763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11NO3
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: -591.127317830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3592 4.1468 -0.2474 4.7774

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7229 -66.2658 -73.6023 5.1744 3.5629 1.6889

JOB |

Energies

Energy Value Units
SCF Done: -591.127315780 Eh
Zero-point correction 0.181908 Eh
Thermal correction to Energy 0.194212 Eh
Thermal correction to Enthalpy 0.195156 Eh
Thermal correction to Gibbs Free Energy 0.142426 Eh
Sum of electronic and zero-point Energies -590.945408 Eh
Sum of electronic and thermal Energies -590.933104 Eh
Sum of electronic and thermal Enthalpies -590.932160 Eh
Sum of electronic and thermal Free Energies -590.984889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8962 -3.7988 -0.0779 4.7775

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8779 -68.9337 -74.1805 -3.7856 -3.1112 1.4769

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