GENERAL INFO

Title: 000251698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154819
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: -1049.18972426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3523 -5.5682 -0.5881 6.5260

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0435 -133.7106 -127.8546 8.2783 -10.7002 -10.2869

JOB |

Energies

Energy Value Units
SCF Done: -1049.18971580 Eh
Zero-point correction 0.286990 Eh
Thermal correction to Energy 0.307441 Eh
Thermal correction to Enthalpy 0.308386 Eh
Thermal correction to Gibbs Free Energy 0.236049 Eh
Sum of electronic and zero-point Energies -1048.902726 Eh
Sum of electronic and thermal Energies -1048.882274 Eh
Sum of electronic and thermal Enthalpies -1048.881330 Eh
Sum of electronic and thermal Free Energies -1048.953667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8812 5.5693 -1.8100 6.5265

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3666 -128.7043 -135.0396 6.7963 5.1749 8.3919

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