GENERAL INFO

Title: 000113873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 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: -1037.67905308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3189 -0.0451 0.6680 7.3495

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4203 -131.0208 -141.1228 -8.0126 -18.3226 8.6437

JOB |

Energies

Energy Value Units
SCF Done: -1037.67903698 Eh
Zero-point correction 0.453411 Eh
Thermal correction to Energy 0.480411 Eh
Thermal correction to Enthalpy 0.481356 Eh
Thermal correction to Gibbs Free Energy 0.391233 Eh
Sum of electronic and zero-point Energies -1037.225626 Eh
Sum of electronic and thermal Energies -1037.198626 Eh
Sum of electronic and thermal Enthalpies -1037.197681 Eh
Sum of electronic and thermal Free Energies -1037.287804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3121 -0.1419 -0.7276 7.3496

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0311 -131.6484 -141.2139 9.4742 18.7033 8.1132

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