GENERAL INFO

Title: 000283893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9NO4
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: -893.329124604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4345 1.9273 1.5839 5.9797

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8127 -110.4508 -106.6164 14.2518 -2.4124 0.6948

JOB |

Energies

Energy Value Units
SCF Done: -893.329147389 Eh
Zero-point correction 0.197681 Eh
Thermal correction to Energy 0.213395 Eh
Thermal correction to Enthalpy 0.214339 Eh
Thermal correction to Gibbs Free Energy 0.151815 Eh
Sum of electronic and zero-point Energies -893.131466 Eh
Sum of electronic and thermal Energies -893.115752 Eh
Sum of electronic and thermal Enthalpies -893.114808 Eh
Sum of electronic and thermal Free Energies -893.177332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6382 0.3529 -1.9624 5.9803

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6347 -107.3995 -111.3931 -7.7958 -12.4830 -2.3219

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