GENERAL INFO

Title: 000203140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -1107.14998735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1506 0.3269 0.0837 1.1991

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5070 -135.1556 -138.6676 -19.5802 0.6706 -1.1495

JOB |

Energies

Energy Value Units
SCF Done: -1107.14990663 Eh
Zero-point correction 0.365911 Eh
Thermal correction to Energy 0.387780 Eh
Thermal correction to Enthalpy 0.388724 Eh
Thermal correction to Gibbs Free Energy 0.312172 Eh
Sum of electronic and zero-point Energies -1106.783996 Eh
Sum of electronic and thermal Energies -1106.762127 Eh
Sum of electronic and thermal Enthalpies -1106.761183 Eh
Sum of electronic and thermal Free Energies -1106.837734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1574 -0.3111 -0.0504 1.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5342 -136.2719 -138.3931 19.3531 -2.8802 -1.3975

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