GENERAL INFO

Title: 000273454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O7
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: -1177.67344372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2723 3.1303 0.9280 9.8304

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3020 -144.8848 -130.3363 4.4318 11.5166 1.5861

JOB |

Energies

Energy Value Units
SCF Done: -1177.67344865 Eh
Zero-point correction 0.296095 Eh
Thermal correction to Energy 0.317157 Eh
Thermal correction to Enthalpy 0.318102 Eh
Thermal correction to Gibbs Free Energy 0.243722 Eh
Sum of electronic and zero-point Energies -1177.377353 Eh
Sum of electronic and thermal Energies -1177.356291 Eh
Sum of electronic and thermal Enthalpies -1177.355347 Eh
Sum of electronic and thermal Free Energies -1177.429727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5149 -4.8458 -0.8054 9.8303

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5217 -147.3621 -130.8055 -7.5296 -10.9231 0.9258

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