GENERAL INFO

Title: 000131379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 1 O 7
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: -1197.35738293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8938 -3.3271 2.1375 4.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1093 -116.8044 -140.6409 -15.2308 23.3256 1.6408

JOB |

Energies

Energy Value Units
SCF Done: -1197.35739117 Eh
Zero-point correction 0.263921 Eh
Thermal correction to Energy 0.286026 Eh
Thermal correction to Enthalpy 0.286971 Eh
Thermal correction to Gibbs Free Energy 0.213084 Eh
Sum of electronic and zero-point Energies -1197.093471 Eh
Sum of electronic and thermal Energies -1197.071365 Eh
Sum of electronic and thermal Enthalpies -1197.070421 Eh
Sum of electronic and thermal Free Energies -1197.144307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7232 -3.5071 1.9891 4.3847

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1831 -115.7001 -139.8008 -14.1384 21.7357 1.9248

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