GENERAL INFO

Title: 000115952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -996.989891337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6284 -0.7085 0.1004 1.7787

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4514 -123.1725 -141.2454 -4.2905 -0.4387 -1.8581

JOB |

Energies

Energy Value Units
SCF Done: -996.989915844 Eh
Zero-point correction 0.392270 Eh
Thermal correction to Energy 0.414340 Eh
Thermal correction to Enthalpy 0.415284 Eh
Thermal correction to Gibbs Free Energy 0.338960 Eh
Sum of electronic and zero-point Energies -996.597645 Eh
Sum of electronic and thermal Energies -996.575576 Eh
Sum of electronic and thermal Enthalpies -996.574632 Eh
Sum of electronic and thermal Free Energies -996.650956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6130 -0.7252 0.1942 1.7792

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5816 -123.9916 -140.6075 -4.6839 0.1305 -3.7786

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