GENERAL INFO

Title: 000057828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35749
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: -1037.71862410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9847 0.5822 -3.1805 5.1315

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9052 -124.1440 -138.7064 10.2116 11.1426 1.4713

JOB |

Energies

Energy Value Units
SCF Done: -1037.71855902 Eh
Zero-point correction 0.454361 Eh
Thermal correction to Energy 0.481414 Eh
Thermal correction to Enthalpy 0.482358 Eh
Thermal correction to Gibbs Free Energy 0.392218 Eh
Sum of electronic and zero-point Energies -1037.264198 Eh
Sum of electronic and thermal Energies -1037.237145 Eh
Sum of electronic and thermal Enthalpies -1037.236201 Eh
Sum of electronic and thermal Free Energies -1037.326341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5651 3.7416 2.3982 5.1314

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9282 -123.1628 -141.1468 9.4017 9.0920 2.5299

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