GENERAL INFO

Title: 000147488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 1 O 3
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: -782.618750023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9298 -6.3819 -0.3335 7.0302

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7925 -97.9578 -100.0902 12.1286 -0.5358 1.2635

JOB |

Energies

Energy Value Units
SCF Done: -782.618746922 Eh
Zero-point correction 0.233848 Eh
Thermal correction to Energy 0.249005 Eh
Thermal correction to Enthalpy 0.249950 Eh
Thermal correction to Gibbs Free Energy 0.192002 Eh
Sum of electronic and zero-point Energies -782.384899 Eh
Sum of electronic and thermal Energies -782.369742 Eh
Sum of electronic and thermal Enthalpies -782.368797 Eh
Sum of electronic and thermal Free Energies -782.426745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8869 6.4037 -0.2863 7.0302

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2060 -99.0502 -100.1042 11.8666 0.6563 -1.2898

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