GENERAL INFO

Title: 000225949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24N2O6
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: -1107.43264165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.0208 0.0007 1.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6601 -127.8373 -133.5237 -0.0309 -16.1047 -0.0192

JOB |

Energies

Energy Value Units
SCF Done: -1107.43260047 Eh
Zero-point correction 0.377080 Eh
Thermal correction to Energy 0.402504 Eh
Thermal correction to Enthalpy 0.403449 Eh
Thermal correction to Gibbs Free Energy 0.319172 Eh
Sum of electronic and zero-point Energies -1107.055520 Eh
Sum of electronic and thermal Energies -1107.030096 Eh
Sum of electronic and thermal Enthalpies -1107.029152 Eh
Sum of electronic and thermal Free Energies -1107.113429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.0210 -0.0003 1.0210

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9565 -127.9555 -132.2293 -0.0163 15.8432 0.0135

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