GENERAL INFO

Title: 000239808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO5
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: -1013.74199858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2483 2.9648 -0.5402 5.2087

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2437 -118.2767 -124.7966 -35.9178 9.3493 -4.4290

JOB |

Energies

Energy Value Units
SCF Done: -1013.74194310 Eh
Zero-point correction 0.339361 Eh
Thermal correction to Energy 0.362714 Eh
Thermal correction to Enthalpy 0.363658 Eh
Thermal correction to Gibbs Free Energy 0.284700 Eh
Sum of electronic and zero-point Energies -1013.402582 Eh
Sum of electronic and thermal Energies -1013.379229 Eh
Sum of electronic and thermal Enthalpies -1013.378285 Eh
Sum of electronic and thermal Free Energies -1013.457243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3589 -2.8511 -0.0075 5.2086

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0890 -114.3918 -126.3192 -36.6615 -1.8398 2.4162

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