GENERAL INFO

Title: 000209359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -1087.69852314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2133 1.5009 -1.1366 4.6148

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6745 -125.7169 -122.6034 -10.8808 -21.2530 8.0236

JOB |

Energies

Energy Value Units
SCF Done: -1087.69849703 Eh
Zero-point correction 0.324072 Eh
Thermal correction to Energy 0.345630 Eh
Thermal correction to Enthalpy 0.346574 Eh
Thermal correction to Gibbs Free Energy 0.269881 Eh
Sum of electronic and zero-point Energies -1087.374425 Eh
Sum of electronic and thermal Energies -1087.352867 Eh
Sum of electronic and thermal Enthalpies -1087.351923 Eh
Sum of electronic and thermal Free Energies -1087.428616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2108 0.1108 -1.8835 4.6141

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2307 -114.5140 -132.3481 -23.0473 -3.7041 -0.7847

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