GENERAL INFO

Title: 000155124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 3 O 1
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: -977.167078151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2801 1.8663 -0.6103 1.9835

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5987 -116.0486 -139.9973 -3.2618 1.6616 -3.0859

JOB |

Energies

Energy Value Units
SCF Done: -977.167042477 Eh
Zero-point correction 0.405181 Eh
Thermal correction to Energy 0.427031 Eh
Thermal correction to Enthalpy 0.427975 Eh
Thermal correction to Gibbs Free Energy 0.354900 Eh
Sum of electronic and zero-point Energies -976.761862 Eh
Sum of electronic and thermal Energies -976.740012 Eh
Sum of electronic and thermal Enthalpies -976.739067 Eh
Sum of electronic and thermal Free Energies -976.812143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4344 -1.8569 0.5464 1.9838

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7085 -121.2991 -140.2488 8.9093 -2.1635 -1.3638

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