GENERAL INFO

Title: 000003107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 31 N 3 O 4
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: -1130.15851208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0427 -1.7966 0.9865 4.5326

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5615 -141.0542 -145.6593 8.1516 9.2704 -7.6771

JOB |

Energies

Energy Value Units
SCF Done: -1130.15832023 Eh
Zero-point correction 0.471043 Eh
Thermal correction to Energy 0.498024 Eh
Thermal correction to Enthalpy 0.498968 Eh
Thermal correction to Gibbs Free Energy 0.412790 Eh
Sum of electronic and zero-point Energies -1129.687277 Eh
Sum of electronic and thermal Energies -1129.660296 Eh
Sum of electronic and thermal Enthalpies -1129.659352 Eh
Sum of electronic and thermal Free Energies -1129.745531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8806 2.1505 0.9258 4.5322

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3565 -139.0886 -147.9040 5.7670 -11.3108 6.1653

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