GENERAL INFO

Title: 000118117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 2 O 5
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: -1067.93716651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3492 -0.1954 -1.9413 4.7668

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1624 -124.1971 -128.4751 -3.1959 -13.3331 -5.2571

JOB |

Energies

Energy Value Units
SCF Done: -1067.93708652 Eh
Zero-point correction 0.336418 Eh
Thermal correction to Energy 0.359304 Eh
Thermal correction to Enthalpy 0.360248 Eh
Thermal correction to Gibbs Free Energy 0.279088 Eh
Sum of electronic and zero-point Energies -1067.600668 Eh
Sum of electronic and thermal Energies -1067.577782 Eh
Sum of electronic and thermal Enthalpies -1067.576838 Eh
Sum of electronic and thermal Free Energies -1067.657998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5765 0.6611 -1.1573 4.7666

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1118 -121.2768 -128.1866 1.9721 -13.2335 -2.0521

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