GENERAL INFO

Title: 000229738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135428
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: -1049.26684403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9105 -0.5961 -0.0466 1.0893

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6672 -125.2408 -137.8487 -12.9225 -3.9184 0.5539

JOB |

Energies

Energy Value Units
SCF Done: -1049.26684125 Eh
Zero-point correction 0.289305 Eh
Thermal correction to Energy 0.309511 Eh
Thermal correction to Enthalpy 0.310455 Eh
Thermal correction to Gibbs Free Energy 0.237209 Eh
Sum of electronic and zero-point Energies -1048.977537 Eh
Sum of electronic and thermal Energies -1048.957330 Eh
Sum of electronic and thermal Enthalpies -1048.956386 Eh
Sum of electronic and thermal Free Energies -1049.029632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9308 0.5646 -0.0383 1.0893

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7445 -126.0417 -137.7338 -12.3573 4.0366 -0.1243

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