GENERAL INFO

Title: 000129007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67424
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: -1107.11374161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8250 0.6029 0.3916 2.9151

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3615 -143.7999 -137.5788 -11.1718 1.6647 -21.9110

JOB |

Energies

Energy Value Units
SCF Done: -1107.11373793 Eh
Zero-point correction 0.362150 Eh
Thermal correction to Energy 0.387041 Eh
Thermal correction to Enthalpy 0.387985 Eh
Thermal correction to Gibbs Free Energy 0.306772 Eh
Sum of electronic and zero-point Energies -1106.751588 Eh
Sum of electronic and thermal Energies -1106.726697 Eh
Sum of electronic and thermal Enthalpies -1106.725753 Eh
Sum of electronic and thermal Free Energies -1106.806966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8105 -0.5725 0.5200 2.9150

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6512 -143.2328 -137.8399 -10.3693 -2.0674 22.4993

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