GENERAL INFO

Title: 000050727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32747
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: -997.054775904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4182 1.8749 -3.2796 3.8008

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2332 -110.2590 -129.9203 -21.8386 9.7054 -5.6479

JOB |

Energies

Energy Value Units
SCF Done: -997.054684434 Eh
Zero-point correction 0.391671 Eh
Thermal correction to Energy 0.414699 Eh
Thermal correction to Enthalpy 0.415643 Eh
Thermal correction to Gibbs Free Energy 0.332265 Eh
Sum of electronic and zero-point Energies -996.663013 Eh
Sum of electronic and thermal Energies -996.639985 Eh
Sum of electronic and thermal Enthalpies -996.639041 Eh
Sum of electronic and thermal Free Energies -996.722419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9956 -1.8197 3.1850 3.8008

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6406 -116.5798 -132.0390 24.5114 -9.6393 -1.9410

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