GENERAL INFO

Title: 000293842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO4
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: -895.705207723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0254 0.9250 -3.8277 5.6312

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9035 -111.4620 -114.5310 -5.6174 24.8628 -4.3946

JOB |

Energies

Energy Value Units
SCF Done: -895.705221690 Eh
Zero-point correction 0.243354 Eh
Thermal correction to Energy 0.260047 Eh
Thermal correction to Enthalpy 0.260991 Eh
Thermal correction to Gibbs Free Energy 0.196062 Eh
Sum of electronic and zero-point Energies -895.461868 Eh
Sum of electronic and thermal Energies -895.445175 Eh
Sum of electronic and thermal Enthalpies -895.444231 Eh
Sum of electronic and thermal Free Energies -895.509160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5749 3.2834 0.0119 5.6312

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3977 -103.7561 -114.1431 -20.4913 -0.0597 -0.0412

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