GENERAL INFO

Title: 000018348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15599
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: -1036.56736089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1933 0.5163 2.4613 4.8896

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0677 -145.6720 -143.8409 15.9256 1.7045 -7.4270

JOB |

Energies

Energy Value Units
SCF Done: -1036.56738766 Eh
Zero-point correction 0.431533 Eh
Thermal correction to Energy 0.457986 Eh
Thermal correction to Enthalpy 0.458930 Eh
Thermal correction to Gibbs Free Energy 0.371860 Eh
Sum of electronic and zero-point Energies -1036.135855 Eh
Sum of electronic and thermal Energies -1036.109401 Eh
Sum of electronic and thermal Enthalpies -1036.108457 Eh
Sum of electronic and thermal Free Energies -1036.195528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1829 0.0204 2.5330 4.8901

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2615 -143.7856 -145.3828 14.6608 4.8883 -7.3213

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