GENERAL INFO

Title: 000047884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30929
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: -1107.05258298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9009 -2.1923 0.1074 2.9036

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5038 -126.0341 -144.2877 9.5911 -3.4068 7.1373

JOB |

Energies

Energy Value Units
SCF Done: -1107.05250172 Eh
Zero-point correction 0.360648 Eh
Thermal correction to Energy 0.385986 Eh
Thermal correction to Enthalpy 0.386931 Eh
Thermal correction to Gibbs Free Energy 0.303512 Eh
Sum of electronic and zero-point Energies -1106.691853 Eh
Sum of electronic and thermal Energies -1106.666515 Eh
Sum of electronic and thermal Enthalpies -1106.665571 Eh
Sum of electronic and thermal Free Energies -1106.748989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3075 -1.7588 0.1188 2.9038

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8900 -122.6319 -142.6902 -12.6169 -4.8559 -8.1798

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