GENERAL INFO

Title: 000216560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O5
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: -1026.30162464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7925 0.4951 1.2836 3.1131

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8076 -112.4379 -126.9626 -1.0511 -3.8192 -2.5351

JOB |

Energies

Energy Value Units
SCF Done: -1026.30163320 Eh
Zero-point correction 0.263295 Eh
Thermal correction to Energy 0.282936 Eh
Thermal correction to Enthalpy 0.283880 Eh
Thermal correction to Gibbs Free Energy 0.214224 Eh
Sum of electronic and zero-point Energies -1026.038338 Eh
Sum of electronic and thermal Energies -1026.018697 Eh
Sum of electronic and thermal Enthalpies -1026.017753 Eh
Sum of electronic and thermal Free Energies -1026.087409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6243 1.1218 1.2445 3.1135

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5378 -113.9077 -126.5446 -3.7833 -2.8914 -4.1050

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