GENERAL INFO

Title: 000109040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85597
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: -1107.15609122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7118 -1.3823 -0.2325 1.5721

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1251 -115.7162 -144.6092 13.1168 7.5473 -6.9495

JOB |

Energies

Energy Value Units
SCF Done: -1107.15608664 Eh
Zero-point correction 0.362833 Eh
Thermal correction to Energy 0.388234 Eh
Thermal correction to Enthalpy 0.389178 Eh
Thermal correction to Gibbs Free Energy 0.301298 Eh
Sum of electronic and zero-point Energies -1106.793253 Eh
Sum of electronic and thermal Energies -1106.767852 Eh
Sum of electronic and thermal Enthalpies -1106.766908 Eh
Sum of electronic and thermal Free Energies -1106.854789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7934 -1.3454 -0.1780 1.5720

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3955 -117.5991 -144.2547 12.8001 6.2316 -8.4178

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