GENERAL INFO

Title: 000158167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 2 O 4
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: -1109.23257610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1404 -1.9808 0.0326 5.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9550 -140.5513 -137.2262 12.2600 12.4119 8.1213

JOB |

Energies

Energy Value Units
SCF Done: -1109.23254153 Eh
Zero-point correction 0.390149 Eh
Thermal correction to Energy 0.415640 Eh
Thermal correction to Enthalpy 0.416584 Eh
Thermal correction to Gibbs Free Energy 0.332707 Eh
Sum of electronic and zero-point Energies -1108.842393 Eh
Sum of electronic and thermal Energies -1108.816902 Eh
Sum of electronic and thermal Enthalpies -1108.815958 Eh
Sum of electronic and thermal Free Energies -1108.899835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1205 -1.4035 -1.4742 5.5103

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4913 -129.1929 -147.4601 -19.0406 -0.4923 -0.5275

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