GENERAL INFO

Title: 000231726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N2O5
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: -1066.72092683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5299 -1.2146 -0.0925 1.9556

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9431 -127.7286 -141.5055 14.3925 1.3535 1.3082

JOB |

Energies

Energy Value Units
SCF Done: -1066.72091194 Eh
Zero-point correction 0.315110 Eh
Thermal correction to Energy 0.336595 Eh
Thermal correction to Enthalpy 0.337539 Eh
Thermal correction to Gibbs Free Energy 0.261239 Eh
Sum of electronic and zero-point Energies -1066.405802 Eh
Sum of electronic and thermal Energies -1066.384317 Eh
Sum of electronic and thermal Enthalpies -1066.383373 Eh
Sum of electronic and thermal Free Energies -1066.459672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5770 -1.1559 0.0217 1.9554

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3400 -128.7753 -141.6266 13.6462 -0.1242 -0.0063

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