GENERAL INFO

Title: 000276686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13NO4
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: -1048.03777326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8764 0.3717 -3.2180 3.7436

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6810 -119.6082 -136.1462 7.0382 3.1053 -0.2663

JOB |

Energies

Energy Value Units
SCF Done: -1048.03771427 Eh
Zero-point correction 0.265482 Eh
Thermal correction to Energy 0.285184 Eh
Thermal correction to Enthalpy 0.286128 Eh
Thermal correction to Gibbs Free Energy 0.215176 Eh
Sum of electronic and zero-point Energies -1047.772232 Eh
Sum of electronic and thermal Energies -1047.752531 Eh
Sum of electronic and thermal Enthalpies -1047.751586 Eh
Sum of electronic and thermal Free Energies -1047.822538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8689 -0.9177 3.1112 3.7436

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0635 -118.3458 -136.0172 -7.3680 -4.2237 2.0087

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