GENERAL INFO

Title: 000267568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO5
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: -970.952045355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5180 -0.8966 2.9538 3.4400

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1896 -89.0366 -129.2301 2.7850 -0.7318 -3.9389

JOB |

Energies

Energy Value Units
SCF Done: -970.952019083 Eh
Zero-point correction 0.244142 Eh
Thermal correction to Energy 0.263570 Eh
Thermal correction to Enthalpy 0.264514 Eh
Thermal correction to Gibbs Free Energy 0.195030 Eh
Sum of electronic and zero-point Energies -970.707877 Eh
Sum of electronic and thermal Energies -970.688449 Eh
Sum of electronic and thermal Enthalpies -970.687505 Eh
Sum of electronic and thermal Free Energies -970.756989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6711 -0.7374 -2.9157 3.4406

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8733 -88.4285 -128.8533 -1.8494 -0.5042 2.9350

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