GENERAL INFO

Title: 000220876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO3
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: -743.386680219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8229 3.4765 -1.0258 5.2681

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9023 -88.0270 -94.8102 -8.9222 3.0997 -1.6892

JOB |

Energies

Energy Value Units
SCF Done: -743.386678434 Eh
Zero-point correction 0.206932 Eh
Thermal correction to Energy 0.220905 Eh
Thermal correction to Enthalpy 0.221849 Eh
Thermal correction to Gibbs Free Energy 0.164108 Eh
Sum of electronic and zero-point Energies -743.179747 Eh
Sum of electronic and thermal Energies -743.165773 Eh
Sum of electronic and thermal Enthalpies -743.164829 Eh
Sum of electronic and thermal Free Energies -743.222570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8903 3.5425 0.2645 5.2682

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5026 -87.3594 -95.1660 9.9343 1.3345 -0.0656

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