GENERAL INFO

Title: 000192382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 N 2 O 8
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: -1374.23600138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6849 -3.3089 -2.0173 6.0800

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7228 -169.3861 -168.7172 -1.6116 -10.7180 -4.3378

JOB |

Energies

Energy Value Units
SCF Done: -1374.23591727 Eh
Zero-point correction 0.449534 Eh
Thermal correction to Energy 0.478570 Eh
Thermal correction to Enthalpy 0.479514 Eh
Thermal correction to Gibbs Free Energy 0.389892 Eh
Sum of electronic and zero-point Energies -1373.786384 Eh
Sum of electronic and thermal Energies -1373.757347 Eh
Sum of electronic and thermal Enthalpies -1373.756403 Eh
Sum of electronic and thermal Free Energies -1373.846025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8223 -3.6832 0.3772 6.0797

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2416 -172.7631 -165.1288 6.0700 -9.2310 2.4594

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