GENERAL INFO

Title: 000221844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO4
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: -894.547247047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6682 -0.6578 0.2885 4.7231

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9206 -108.8712 -105.6592 5.3437 -6.1039 5.5677

JOB |

Energies

Energy Value Units
SCF Done: -894.547245949 Eh
Zero-point correction 0.219871 Eh
Thermal correction to Energy 0.236227 Eh
Thermal correction to Enthalpy 0.237171 Eh
Thermal correction to Gibbs Free Energy 0.173927 Eh
Sum of electronic and zero-point Energies -894.327375 Eh
Sum of electronic and thermal Energies -894.311019 Eh
Sum of electronic and thermal Enthalpies -894.310075 Eh
Sum of electronic and thermal Free Energies -894.373319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6697 -0.3688 0.6032 4.7229

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5342 -106.0415 -108.5019 -6.0017 5.1479 5.7091

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