GENERAL INFO

Title: 000049169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29935
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: -1109.33878353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8462 1.8514 0.6958 2.1512

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6561 -148.0948 -146.5724 -1.7887 -3.0383 1.3735

JOB |

Energies

Energy Value Units
SCF Done: -1109.33879830 Eh
Zero-point correction 0.394875 Eh
Thermal correction to Energy 0.418693 Eh
Thermal correction to Enthalpy 0.419637 Eh
Thermal correction to Gibbs Free Energy 0.337653 Eh
Sum of electronic and zero-point Energies -1108.943923 Eh
Sum of electronic and thermal Energies -1108.920105 Eh
Sum of electronic and thermal Enthalpies -1108.919161 Eh
Sum of electronic and thermal Free Energies -1109.001145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9826 -1.7762 -0.7116 2.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8737 -148.3545 -146.4931 0.7960 3.0745 1.1270

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