GENERAL INFO

Title: 000245534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24N2O7
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: -1258.54410957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5492 5.2735 0.8451 5.3689

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2172 -127.5603 -160.4455 2.7204 -7.5257 3.7023

JOB |

Energies

Energy Value Units
SCF Done: -1258.54416406 Eh
Zero-point correction 0.396811 Eh
Thermal correction to Energy 0.421129 Eh
Thermal correction to Enthalpy 0.422073 Eh
Thermal correction to Gibbs Free Energy 0.342369 Eh
Sum of electronic and zero-point Energies -1258.147353 Eh
Sum of electronic and thermal Energies -1258.123035 Eh
Sum of electronic and thermal Enthalpies -1258.122091 Eh
Sum of electronic and thermal Free Energies -1258.201795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5116 5.3181 0.5286 5.3687

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9697 -126.8799 -161.0438 1.9361 -7.9071 1.7321

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