GENERAL INFO

Title: 000273146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170727
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: -743.382943927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6767 2.0333 -0.6330 2.7105

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1706 -90.8373 -93.8968 -17.9310 7.4993 -1.9892

JOB |

Energies

Energy Value Units
SCF Done: -743.382938861 Eh
Zero-point correction 0.206137 Eh
Thermal correction to Energy 0.219128 Eh
Thermal correction to Enthalpy 0.220072 Eh
Thermal correction to Gibbs Free Energy 0.166402 Eh
Sum of electronic and zero-point Energies -743.176802 Eh
Sum of electronic and thermal Energies -743.163811 Eh
Sum of electronic and thermal Enthalpies -743.162867 Eh
Sum of electronic and thermal Free Energies -743.216537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3857 -2.3293 0.0034 2.7103

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4418 -95.4541 -94.8894 -18.4104 0.0017 -0.0627

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