GENERAL INFO

Title: 000073672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43806
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: -1109.23123009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0026 -1.9656 0.5965 5.4079

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6978 -137.3710 -141.8771 15.4375 7.9922 7.5857

JOB |

Energies

Energy Value Units
SCF Done: -1109.23119862 Eh
Zero-point correction 0.390177 Eh
Thermal correction to Energy 0.414800 Eh
Thermal correction to Enthalpy 0.415744 Eh
Thermal correction to Gibbs Free Energy 0.335498 Eh
Sum of electronic and zero-point Energies -1108.841022 Eh
Sum of electronic and thermal Energies -1108.816399 Eh
Sum of electronic and thermal Enthalpies -1108.815454 Eh
Sum of electronic and thermal Free Energies -1108.895701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9295 -1.5693 1.5755 5.4078

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5008 -130.4837 -147.7769 18.6151 -0.8130 1.6478

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