GENERAL INFO

Title: 000045634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 1 O 6
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: -1127.93121912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2066 4.0201 1.0586 4.3287

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6425 -126.5559 -141.9801 -13.0843 -20.9698 1.2538

JOB |

Energies

Energy Value Units
SCF Done: -1127.93115289 Eh
Zero-point correction 0.369859 Eh
Thermal correction to Energy 0.394206 Eh
Thermal correction to Enthalpy 0.395151 Eh
Thermal correction to Gibbs Free Energy 0.312341 Eh
Sum of electronic and zero-point Energies -1127.561294 Eh
Sum of electronic and thermal Energies -1127.536946 Eh
Sum of electronic and thermal Enthalpies -1127.536002 Eh
Sum of electronic and thermal Free Energies -1127.618812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8654 3.8498 0.6628 4.3289

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6073 -121.7274 -141.5586 -12.5164 -19.6043 2.9789

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