GENERAL INFO

Title: 000277731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177495
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: -1049.25366889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1035 -2.0945 0.3705 4.6220

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1080 -131.6117 -134.8635 -0.6854 0.7632 3.2269

JOB |

Energies

Energy Value Units
SCF Done: -1049.25364801 Eh
Zero-point correction 0.290035 Eh
Thermal correction to Energy 0.309518 Eh
Thermal correction to Enthalpy 0.310462 Eh
Thermal correction to Gibbs Free Energy 0.240303 Eh
Sum of electronic and zero-point Energies -1048.963613 Eh
Sum of electronic and thermal Energies -1048.944130 Eh
Sum of electronic and thermal Enthalpies -1048.943186 Eh
Sum of electronic and thermal Free Energies -1049.013345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0132 0.2279 -2.2819 4.6222

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0101 -134.5754 -132.0345 -1.2319 -1.0051 3.5071

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