GENERAL INFO

Title: 000203100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120934
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: -1087.71625536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8148 0.7493 -1.0359 3.0916

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4544 -127.4283 -128.3452 7.2816 3.3077 -2.1789

JOB |

Energies

Energy Value Units
SCF Done: -1087.71628519 Eh
Zero-point correction 0.327981 Eh
Thermal correction to Energy 0.348088 Eh
Thermal correction to Enthalpy 0.349032 Eh
Thermal correction to Gibbs Free Energy 0.276993 Eh
Sum of electronic and zero-point Energies -1087.388305 Eh
Sum of electronic and thermal Energies -1087.368197 Eh
Sum of electronic and thermal Enthalpies -1087.367253 Eh
Sum of electronic and thermal Free Energies -1087.439292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8414 -0.7387 -0.9689 3.0916

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2596 -127.6090 -128.3864 6.8964 -3.6521 2.0674

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