GENERAL INFO

Title: 000227027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143521
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: -667.268431343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9857 0.1727 -0.2199 4.9935

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2732 -80.3011 -83.5838 -17.7271 7.2829 -0.9648

JOB |

Energies

Energy Value Units
SCF Done: -667.268419236 Eh
Zero-point correction 0.192846 Eh
Thermal correction to Energy 0.206865 Eh
Thermal correction to Enthalpy 0.207809 Eh
Thermal correction to Gibbs Free Energy 0.150341 Eh
Sum of electronic and zero-point Energies -667.075573 Eh
Sum of electronic and thermal Energies -667.061555 Eh
Sum of electronic and thermal Enthalpies -667.060610 Eh
Sum of electronic and thermal Free Energies -667.118078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9930 0.0578 0.0028 4.9933

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5850 -78.6673 -83.7792 -19.7192 -0.0738 -0.0154

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