GENERAL INFO

Title: 000232445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N2O5
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: -1068.88392162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2582 -2.4970 1.8795 5.2820

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1389 -148.9368 -130.2879 -2.9785 -2.7588 -1.3441

JOB |

Energies

Energy Value Units
SCF Done: -1068.88384179 Eh
Zero-point correction 0.354088 Eh
Thermal correction to Energy 0.378094 Eh
Thermal correction to Enthalpy 0.379038 Eh
Thermal correction to Gibbs Free Energy 0.300669 Eh
Sum of electronic and zero-point Energies -1068.529754 Eh
Sum of electronic and thermal Energies -1068.505748 Eh
Sum of electronic and thermal Enthalpies -1068.504804 Eh
Sum of electronic and thermal Free Energies -1068.583173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7077 -3.5767 1.1658 5.2819

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7024 -147.4068 -132.5268 -0.8002 -2.0753 -6.4154

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