GENERAL INFO

Title: 000009356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 27 N 1 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: -1204.73255165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9221 -2.1116 -0.7066 2.4100

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5877 -147.2522 -137.7831 -10.5732 8.6491 -4.1035

JOB |

Energies

Energy Value Units
SCF Done: -1204.73261501 Eh
Zero-point correction 0.411149 Eh
Thermal correction to Energy 0.437717 Eh
Thermal correction to Enthalpy 0.438661 Eh
Thermal correction to Gibbs Free Energy 0.354078 Eh
Sum of electronic and zero-point Energies -1204.321466 Eh
Sum of electronic and thermal Energies -1204.294898 Eh
Sum of electronic and thermal Enthalpies -1204.293954 Eh
Sum of electronic and thermal Free Energies -1204.378537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1342 1.2940 -1.6865 2.4094

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7421 -141.2614 -147.5001 -4.0501 -5.8080 4.1324

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