GENERAL INFO

Title: 000282843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177645
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: -743.367526868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6462 -2.5252 0.9189 2.7638

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5281 -87.8960 -97.1014 4.9211 6.7356 -2.4284

JOB |

Energies

Energy Value Units
SCF Done: -743.367499437 Eh
Zero-point correction 0.205757 Eh
Thermal correction to Energy 0.219670 Eh
Thermal correction to Enthalpy 0.220614 Eh
Thermal correction to Gibbs Free Energy 0.164749 Eh
Sum of electronic and zero-point Energies -743.161743 Eh
Sum of electronic and thermal Energies -743.147830 Eh
Sum of electronic and thermal Enthalpies -743.146886 Eh
Sum of electronic and thermal Free Energies -743.202750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8143 2.4433 -1.0033 2.7640

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2556 -88.1840 -97.8030 -5.7820 -4.9515 -2.8239

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