GENERAL INFO

Title: 000289696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2O4
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: -954.588249803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0056 0.0167 4.8384 4.8384

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9016 -110.4590 -123.0200 0.9219 0.0292 -0.0250

JOB |

Energies

Energy Value Units
SCF Done: -954.588255738 Eh
Zero-point correction 0.322386 Eh
Thermal correction to Energy 0.346108 Eh
Thermal correction to Enthalpy 0.347052 Eh
Thermal correction to Gibbs Free Energy 0.260384 Eh
Sum of electronic and zero-point Energies -954.265870 Eh
Sum of electronic and thermal Energies -954.242148 Eh
Sum of electronic and thermal Enthalpies -954.241204 Eh
Sum of electronic and thermal Free Energies -954.327871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 0.0578 4.8380 4.8384

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0216 -110.3414 -120.6885 1.6392 -0.0385 -0.1005

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