GENERAL INFO

Title: 000271416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172069
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: -1047.98936497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0158 -1.7869 -1.1034 2.1002

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8166 -142.5305 -138.7950 6.6943 2.7974 -4.6498

JOB |

Energies

Energy Value Units
SCF Done: -1047.98935736 Eh
Zero-point correction 0.264400 Eh
Thermal correction to Energy 0.283854 Eh
Thermal correction to Enthalpy 0.284798 Eh
Thermal correction to Gibbs Free Energy 0.216101 Eh
Sum of electronic and zero-point Energies -1047.724957 Eh
Sum of electronic and thermal Energies -1047.705504 Eh
Sum of electronic and thermal Enthalpies -1047.704559 Eh
Sum of electronic and thermal Free Energies -1047.773256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1229 -2.0959 0.0628 2.1004

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9017 -144.4520 -135.6876 10.0560 -0.2652 -0.0774

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