GENERAL INFO

Title: 000257091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162072
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: -743.380820187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7887 -1.0768 -1.3853 3.2948

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9415 -102.7963 -93.2114 -11.1781 -5.3589 -13.3394

JOB |

Energies

Energy Value Units
SCF Done: -743.380777002 Eh
Zero-point correction 0.203896 Eh
Thermal correction to Energy 0.217767 Eh
Thermal correction to Enthalpy 0.218711 Eh
Thermal correction to Gibbs Free Energy 0.162382 Eh
Sum of electronic and zero-point Energies -743.176881 Eh
Sum of electronic and thermal Energies -743.163010 Eh
Sum of electronic and thermal Enthalpies -743.162066 Eh
Sum of electronic and thermal Free Energies -743.218395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7921 -1.1332 1.3329 3.2949

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7882 -89.2075 -107.0786 -3.5007 11.7234 10.9973

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