GENERAL INFO

Title: 000285764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179057
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: -1048.09762469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3026 -1.0826 5.1977 9.0287

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7177 -138.1041 -122.8832 -3.7195 8.6958 -3.7800

JOB |

Energies

Energy Value Units
SCF Done: -1048.09762888 Eh
Zero-point correction 0.268195 Eh
Thermal correction to Energy 0.287179 Eh
Thermal correction to Enthalpy 0.288123 Eh
Thermal correction to Gibbs Free Energy 0.219339 Eh
Sum of electronic and zero-point Energies -1047.829434 Eh
Sum of electronic and thermal Energies -1047.810450 Eh
Sum of electronic and thermal Enthalpies -1047.809506 Eh
Sum of electronic and thermal Free Energies -1047.878290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1292 -5.5397 -0.0280 9.0285

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3846 -121.4595 -139.0596 7.9173 0.0893 0.0358

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