GENERAL INFO

Title: 000054504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 N 2 O 3
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: -1036.53641479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0235 4.5072 0.5827 4.5448

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7029 -134.6201 -140.3133 -4.5347 -5.2006 5.7134

JOB |

Energies

Energy Value Units
SCF Done: -1036.53642479 Eh
Zero-point correction 0.436435 Eh
Thermal correction to Energy 0.459528 Eh
Thermal correction to Enthalpy 0.460472 Eh
Thermal correction to Gibbs Free Energy 0.381393 Eh
Sum of electronic and zero-point Energies -1036.099990 Eh
Sum of electronic and thermal Energies -1036.076897 Eh
Sum of electronic and thermal Enthalpies -1036.075953 Eh
Sum of electronic and thermal Free Energies -1036.155032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0222 4.5344 -0.3057 4.5447

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6532 -134.6139 -141.0382 5.5864 -4.8200 -5.3468

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