GENERAL INFO

Title: 000254480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157283
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: -895.853971874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1011 0.4420 1.1298 1.6384

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4215 -117.4326 -109.7680 0.2030 2.4986 -0.5694

JOB |

Energies

Energy Value Units
SCF Done: -895.854017728 Eh
Zero-point correction 0.245376 Eh
Thermal correction to Energy 0.261525 Eh
Thermal correction to Enthalpy 0.262469 Eh
Thermal correction to Gibbs Free Energy 0.200799 Eh
Sum of electronic and zero-point Energies -895.608641 Eh
Sum of electronic and thermal Energies -895.592493 Eh
Sum of electronic and thermal Enthalpies -895.591549 Eh
Sum of electronic and thermal Free Energies -895.653218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0361 0.0146 -1.2690 1.6384

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5037 -115.9561 -110.9854 0.6117 -4.1088 -3.1051

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