GENERAL INFO

Title: 000240480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15NO4
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: -1049.27780787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9073 1.7156 -0.2260 1.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3233 -120.7408 -138.0448 -17.1158 -0.2898 2.1332

JOB |

Energies

Energy Value Units
SCF Done: -1049.27780775 Eh
Zero-point correction 0.289911 Eh
Thermal correction to Energy 0.309703 Eh
Thermal correction to Enthalpy 0.310647 Eh
Thermal correction to Gibbs Free Energy 0.237858 Eh
Sum of electronic and zero-point Energies -1048.987897 Eh
Sum of electronic and thermal Energies -1048.968105 Eh
Sum of electronic and thermal Enthalpies -1048.967161 Eh
Sum of electronic and thermal Free Energies -1049.039950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9558 -1.6855 0.2519 1.9539

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3309 -121.4339 -138.1083 17.0034 0.1687 1.8765

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