GENERAL INFO

Title: 000072230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -1142.84819066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9217 3.5928 1.6963 5.5826

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4239 -137.3055 -143.0137 20.2437 -4.1422 -5.9866

JOB |

Energies

Energy Value Units
SCF Done: -1142.84816760 Eh
Zero-point correction 0.327990 Eh
Thermal correction to Energy 0.349781 Eh
Thermal correction to Enthalpy 0.350725 Eh
Thermal correction to Gibbs Free Energy 0.273446 Eh
Sum of electronic and zero-point Energies -1142.520177 Eh
Sum of electronic and thermal Energies -1142.498387 Eh
Sum of electronic and thermal Enthalpies -1142.497443 Eh
Sum of electronic and thermal Free Energies -1142.574721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4912 -4.0969 -1.4829 5.5832

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0665 -142.9970 -142.3472 -20.4987 6.1533 -4.9111

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