GENERAL INFO

Title: 000279803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N2O4
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: -955.855502491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4203 -0.0052 0.0001 5.4203

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2355 -118.8948 -115.2921 -0.0065 -0.0096 -7.5057

JOB |

Energies

Energy Value Units
SCF Done: -955.855457350 Eh
Zero-point correction 0.342736 Eh
Thermal correction to Energy 0.365492 Eh
Thermal correction to Enthalpy 0.366436 Eh
Thermal correction to Gibbs Free Energy 0.289774 Eh
Sum of electronic and zero-point Energies -955.512722 Eh
Sum of electronic and thermal Energies -955.489965 Eh
Sum of electronic and thermal Enthalpies -955.489021 Eh
Sum of electronic and thermal Free Energies -955.565684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4199 -0.0004 0.0009 5.4199

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3022 -116.8745 -117.3081 0.0002 -0.0011 -7.7190

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