GENERAL INFO

Title: 000276001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172966
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: -954.641246564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0512 -3.5486 0.1299 3.5514

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9249 -105.9892 -120.9948 1.3084 -0.8769 -1.2553

JOB |

Energies

Energy Value Units
SCF Done: -954.641239511 Eh
Zero-point correction 0.323577 Eh
Thermal correction to Energy 0.345551 Eh
Thermal correction to Enthalpy 0.346495 Eh
Thermal correction to Gibbs Free Energy 0.270332 Eh
Sum of electronic and zero-point Energies -954.317663 Eh
Sum of electronic and thermal Energies -954.295688 Eh
Sum of electronic and thermal Enthalpies -954.294744 Eh
Sum of electronic and thermal Free Energies -954.370908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1242 -3.5493 0.0068 3.5515

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8586 -105.2342 -121.0869 0.9431 -0.0515 -0.0092

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