GENERAL INFO

Title: 000278373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177023
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: -743.345950950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3992 -6.4836 0.4556 6.5119

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3224 -100.3377 -94.7194 -2.0189 -0.8093 -1.8947

JOB |

Energies

Energy Value Units
SCF Done: -743.345946495 Eh
Zero-point correction 0.204908 Eh
Thermal correction to Energy 0.219544 Eh
Thermal correction to Enthalpy 0.220488 Eh
Thermal correction to Gibbs Free Energy 0.162405 Eh
Sum of electronic and zero-point Energies -743.141039 Eh
Sum of electronic and thermal Energies -743.126402 Eh
Sum of electronic and thermal Enthalpies -743.125458 Eh
Sum of electronic and thermal Free Energies -743.183542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3151 -6.4889 -0.4456 6.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2603 -101.0873 -94.7679 3.2910 -0.5228 1.7312

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