GENERAL INFO

Title: 000272835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170933
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: -1048.06057345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5527 1.0705 1.4579 3.1285

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7119 -114.4946 -138.5091 0.7341 3.6465 -7.5331

JOB |

Energies

Energy Value Units
SCF Done: -1048.06055153 Eh
Zero-point correction 0.266255 Eh
Thermal correction to Energy 0.285867 Eh
Thermal correction to Enthalpy 0.286811 Eh
Thermal correction to Gibbs Free Energy 0.215864 Eh
Sum of electronic and zero-point Energies -1047.794296 Eh
Sum of electronic and thermal Energies -1047.774685 Eh
Sum of electronic and thermal Enthalpies -1047.773741 Eh
Sum of electronic and thermal Free Energies -1047.844688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1369 -1.8396 1.3552 3.1284

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3223 -115.0435 -138.2941 1.8488 -1.7698 7.9342

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