GENERAL INFO

Title: 000201620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119461
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: -997.048610222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7962 -2.1081 2.4131 4.9677

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9933 -136.2497 -140.8021 8.8982 -5.9304 -2.7013

JOB |

Energies

Energy Value Units
SCF Done: -997.048619749 Eh
Zero-point correction 0.391545 Eh
Thermal correction to Energy 0.414583 Eh
Thermal correction to Enthalpy 0.415527 Eh
Thermal correction to Gibbs Free Energy 0.335683 Eh
Sum of electronic and zero-point Energies -996.657075 Eh
Sum of electronic and thermal Energies -996.634037 Eh
Sum of electronic and thermal Enthalpies -996.633093 Eh
Sum of electronic and thermal Free Energies -996.712936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7834 -2.6909 -1.7678 4.9679

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2538 -135.1972 -141.6893 -11.0584 -3.2723 1.1758

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