GENERAL INFO

Title: 000034739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 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: -1035.34363477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0813 -2.8639 2.3729 3.7200

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1865 -142.2597 -133.3611 14.5987 5.1810 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -1035.34359455 Eh
Zero-point correction 0.416510 Eh
Thermal correction to Energy 0.437400 Eh
Thermal correction to Enthalpy 0.438344 Eh
Thermal correction to Gibbs Free Energy 0.366149 Eh
Sum of electronic and zero-point Energies -1034.927084 Eh
Sum of electronic and thermal Energies -1034.906195 Eh
Sum of electronic and thermal Enthalpies -1034.905251 Eh
Sum of electronic and thermal Free Energies -1034.977446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4091 2.5648 2.6630 3.7198

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5762 -147.0553 -133.4611 12.5121 -4.0961 -0.6519

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