GENERAL INFO

Title: 000022962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16469
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: -1109.34855582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3972 -0.0658 -0.6871 2.4946

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2510 -140.0758 -140.9754 2.8016 4.2323 -0.5354

JOB |

Energies

Energy Value Units
SCF Done: -1109.34850097 Eh
Zero-point correction 0.397562 Eh
Thermal correction to Energy 0.419883 Eh
Thermal correction to Enthalpy 0.420827 Eh
Thermal correction to Gibbs Free Energy 0.343200 Eh
Sum of electronic and zero-point Energies -1108.950939 Eh
Sum of electronic and thermal Energies -1108.928618 Eh
Sum of electronic and thermal Enthalpies -1108.927674 Eh
Sum of electronic and thermal Free Energies -1109.005301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3968 -0.2205 0.6533 2.4940

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1453 -140.1826 -140.5795 -4.7832 2.7036 0.6156

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