GENERAL INFO

Title: 000056898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 N 2 O 2
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: -998.238134567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -2.8283 -2.0770 3.5090

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0234 -134.1657 -140.9124 -0.0221 0.0477 9.1644

JOB |

Energies

Energy Value Units
SCF Done: -998.238166252 Eh
Zero-point correction 0.413486 Eh
Thermal correction to Energy 0.438065 Eh
Thermal correction to Enthalpy 0.439009 Eh
Thermal correction to Gibbs Free Energy 0.355447 Eh
Sum of electronic and zero-point Energies -997.824680 Eh
Sum of electronic and thermal Energies -997.800102 Eh
Sum of electronic and thermal Enthalpies -997.799157 Eh
Sum of electronic and thermal Free Energies -997.882719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.5088 0.0317 3.5090

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0221 -127.8458 -147.2797 0.0016 0.0052 0.7980

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