GENERAL INFO

Title: 000047856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 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: -1185.56260151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4206 -0.2462 3.2785 6.3398

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3369 -133.9356 -154.4983 8.5539 9.7660 -3.3193

JOB |

Energies

Energy Value Units
SCF Done: -1185.56266460 Eh
Zero-point correction 0.417923 Eh
Thermal correction to Energy 0.445085 Eh
Thermal correction to Enthalpy 0.446029 Eh
Thermal correction to Gibbs Free Energy 0.359895 Eh
Sum of electronic and zero-point Energies -1185.144741 Eh
Sum of electronic and thermal Energies -1185.117580 Eh
Sum of electronic and thermal Enthalpies -1185.116636 Eh
Sum of electronic and thermal Free Energies -1185.202770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8809 -3.1086 3.9327 6.3396

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3701 -146.0414 -153.8202 2.6153 1.0284 12.4938

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