GENERAL INFO

Title: 000283295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180329
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: -895.817579860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5876 2.8946 0.6125 3.3577

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4156 -101.5299 -111.6757 -3.5805 2.2329 5.3883

JOB |

Energies

Energy Value Units
SCF Done: -895.817552043 Eh
Zero-point correction 0.242747 Eh
Thermal correction to Energy 0.260637 Eh
Thermal correction to Enthalpy 0.261582 Eh
Thermal correction to Gibbs Free Energy 0.195214 Eh
Sum of electronic and zero-point Energies -895.574805 Eh
Sum of electronic and thermal Energies -895.556915 Eh
Sum of electronic and thermal Enthalpies -895.555970 Eh
Sum of electronic and thermal Free Energies -895.622338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2753 3.1015 -0.1719 3.3579

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6310 -99.0302 -114.0221 -5.2143 1.9449 2.3090

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