GENERAL INFO

Title: 000252609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159073
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: -1048.03576620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2005 -2.8942 0.0255 3.1334

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6022 -125.9218 -136.1271 9.6295 -0.0887 -0.0845

JOB |

Energies

Energy Value Units
SCF Done: -1048.03570308 Eh
Zero-point correction 0.264879 Eh
Thermal correction to Energy 0.284601 Eh
Thermal correction to Enthalpy 0.285545 Eh
Thermal correction to Gibbs Free Energy 0.213638 Eh
Sum of electronic and zero-point Energies -1047.770824 Eh
Sum of electronic and thermal Energies -1047.751102 Eh
Sum of electronic and thermal Enthalpies -1047.750158 Eh
Sum of electronic and thermal Free Energies -1047.822065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8796 3.0074 0.0096 3.1334

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7568 -123.4148 -136.1250 -11.1402 0.0632 0.0276

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