GENERAL INFO

Title: 000111117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88646
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: -997.030362984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1753 2.2606 -0.0565 2.2681

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0498 -135.4829 -136.6485 -11.4591 1.3027 -5.9969

JOB |

Energies

Energy Value Units
SCF Done: -997.030280305 Eh
Zero-point correction 0.394873 Eh
Thermal correction to Energy 0.414504 Eh
Thermal correction to Enthalpy 0.415449 Eh
Thermal correction to Gibbs Free Energy 0.347832 Eh
Sum of electronic and zero-point Energies -996.635407 Eh
Sum of electronic and thermal Energies -996.615776 Eh
Sum of electronic and thermal Enthalpies -996.614832 Eh
Sum of electronic and thermal Free Energies -996.682448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2021 2.2527 0.1792 2.2689

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3735 -134.1110 -137.8953 -12.1254 -0.2629 -5.5464

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