GENERAL INFO

Title: 000270516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172828
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: -970.936147493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7725 -1.9083 -2.7538 5.8311

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9107 -126.6303 -115.8421 4.9729 -0.3592 0.9532

JOB |

Energies

Energy Value Units
SCF Done: -970.936165520 Eh
Zero-point correction 0.243336 Eh
Thermal correction to Energy 0.262997 Eh
Thermal correction to Enthalpy 0.263941 Eh
Thermal correction to Gibbs Free Energy 0.192426 Eh
Sum of electronic and zero-point Energies -970.692830 Eh
Sum of electronic and thermal Energies -970.673168 Eh
Sum of electronic and thermal Enthalpies -970.672224 Eh
Sum of electronic and thermal Free Energies -970.743739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1316 -2.3528 -1.4598 5.8310

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1584 -121.2468 -119.1954 8.9197 -1.9734 4.8460

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