GENERAL INFO

Title: 000089391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62805
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: -1107.18721779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3465 0.3152 1.6781 4.6698

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6684 -128.0768 -137.4817 -1.3801 -14.5223 3.9126

JOB |

Energies

Energy Value Units
SCF Done: -1107.18720650 Eh
Zero-point correction 0.364535 Eh
Thermal correction to Energy 0.388769 Eh
Thermal correction to Enthalpy 0.389713 Eh
Thermal correction to Gibbs Free Energy 0.305407 Eh
Sum of electronic and zero-point Energies -1106.822671 Eh
Sum of electronic and thermal Energies -1106.798437 Eh
Sum of electronic and thermal Enthalpies -1106.797493 Eh
Sum of electronic and thermal Free Energies -1106.881800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3856 1.0187 -1.2435 4.6710

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1307 -127.8325 -136.9097 4.6838 -14.2641 -0.9234

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