GENERAL INFO

Title: 000047895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30857
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: -1067.91647556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1228 -2.2585 1.9228 5.0789

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5181 -128.2621 -128.3885 1.3998 -5.4119 6.7576

JOB |

Energies

Energy Value Units
SCF Done: -1067.91645385 Eh
Zero-point correction 0.334699 Eh
Thermal correction to Energy 0.357669 Eh
Thermal correction to Enthalpy 0.358613 Eh
Thermal correction to Gibbs Free Energy 0.278965 Eh
Sum of electronic and zero-point Energies -1067.581755 Eh
Sum of electronic and thermal Energies -1067.558785 Eh
Sum of electronic and thermal Enthalpies -1067.557841 Eh
Sum of electronic and thermal Free Energies -1067.637489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1485 2.6524 1.2453 5.0790

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0166 -132.4363 -124.0035 3.2267 3.0570 -4.7018

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