GENERAL INFO

Title: 000192173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 N 2 O 7
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: -1258.55630573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7560 -3.6689 -1.7316 4.1268

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1332 -146.0594 -147.2536 -3.4187 19.8276 -3.4363

JOB |

Energies

Energy Value Units
SCF Done: -1258.55629025 Eh
Zero-point correction 0.393915 Eh
Thermal correction to Energy 0.420062 Eh
Thermal correction to Enthalpy 0.421006 Eh
Thermal correction to Gibbs Free Energy 0.336182 Eh
Sum of electronic and zero-point Energies -1258.162376 Eh
Sum of electronic and thermal Energies -1258.136228 Eh
Sum of electronic and thermal Enthalpies -1258.135284 Eh
Sum of electronic and thermal Free Energies -1258.220109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5475 2.9071 -2.4870 4.1269

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7850 -143.9955 -146.4760 -13.6703 -12.9289 2.7733

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