GENERAL INFO

Title: 000045229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 1 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: -1131.45232551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1966 -3.1013 0.5560 3.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3490 -127.7729 -141.6064 -11.9700 5.1544 0.1789

JOB |

Energies

Energy Value Units
SCF Done: -1131.45231058 Eh
Zero-point correction 0.420925 Eh
Thermal correction to Energy 0.447942 Eh
Thermal correction to Enthalpy 0.448886 Eh
Thermal correction to Gibbs Free Energy 0.357569 Eh
Sum of electronic and zero-point Energies -1131.031386 Eh
Sum of electronic and thermal Energies -1131.004369 Eh
Sum of electronic and thermal Enthalpies -1131.003424 Eh
Sum of electronic and thermal Free Energies -1131.094742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2244 -3.1481 -0.0654 3.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9410 -128.2886 -141.4481 12.5481 2.0674 -3.6249

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