GENERAL INFO

Title: 000272529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO3
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: -820.627014345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8426 -5.3970 1.6830 8.1300

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8995 -104.2769 -102.9812 16.9029 -8.6286 0.0614

JOB |

Energies

Energy Value Units
SCF Done: -820.627027027 Eh
Zero-point correction 0.242069 Eh
Thermal correction to Energy 0.256607 Eh
Thermal correction to Enthalpy 0.257551 Eh
Thermal correction to Gibbs Free Energy 0.200233 Eh
Sum of electronic and zero-point Energies -820.384958 Eh
Sum of electronic and thermal Energies -820.370420 Eh
Sum of electronic and thermal Enthalpies -820.369476 Eh
Sum of electronic and thermal Free Energies -820.426794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4723 5.9795 -0.6267 8.1298

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1401 -106.2921 -103.1089 20.7668 0.5519 1.4637

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