GENERAL INFO

Title: 000246927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO3
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: -782.630134058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3001 -0.6761 -2.8322 4.4010

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2578 -93.0410 -105.4996 15.5031 -0.5955 -1.2434

JOB |

Energies

Energy Value Units
SCF Done: -782.630128695 Eh
Zero-point correction 0.232991 Eh
Thermal correction to Energy 0.249158 Eh
Thermal correction to Enthalpy 0.250102 Eh
Thermal correction to Gibbs Free Energy 0.187085 Eh
Sum of electronic and zero-point Energies -782.397138 Eh
Sum of electronic and thermal Energies -782.380971 Eh
Sum of electronic and thermal Enthalpies -782.380027 Eh
Sum of electronic and thermal Free Energies -782.443044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3957 -1.0061 -2.6135 4.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5732 -94.9748 -105.8371 14.1149 0.3749 -0.9967

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