GENERAL INFO

Title: 000183074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 6
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: -1090.12984416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3104 -1.0580 4.9056 6.6154

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1061 -133.2426 -141.1555 11.1266 -15.8772 1.0230

JOB |

Energies

Energy Value Units
SCF Done: -1090.12988540 Eh
Zero-point correction 0.365138 Eh
Thermal correction to Energy 0.388980 Eh
Thermal correction to Enthalpy 0.389924 Eh
Thermal correction to Gibbs Free Energy 0.311569 Eh
Sum of electronic and zero-point Energies -1089.764747 Eh
Sum of electronic and thermal Energies -1089.740905 Eh
Sum of electronic and thermal Enthalpies -1089.739961 Eh
Sum of electronic and thermal Free Energies -1089.818316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5410 1.2856 4.6356 6.6153

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7102 -136.9779 -136.3208 6.7144 18.0283 -3.7500

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