GENERAL INFO

Title: 000247098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N2O5
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: -1067.88019001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4948 -4.1228 -0.6900 4.4393

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6765 -133.7544 -127.5878 -10.7443 -14.3401 5.2658

JOB |

Energies

Energy Value Units
SCF Done: -1067.88018336 Eh
Zero-point correction 0.335143 Eh
Thermal correction to Energy 0.358115 Eh
Thermal correction to Enthalpy 0.359059 Eh
Thermal correction to Gibbs Free Energy 0.279380 Eh
Sum of electronic and zero-point Energies -1067.545040 Eh
Sum of electronic and thermal Energies -1067.522068 Eh
Sum of electronic and thermal Enthalpies -1067.521124 Eh
Sum of electronic and thermal Free Energies -1067.600803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4669 4.1784 -0.3200 4.4400

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9114 -132.5999 -130.4207 -12.3195 11.7979 -4.5955

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