GENERAL INFO

Title: 000122203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 1 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: -942.942711703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4859 -1.9811 -0.8658 3.2945

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9904 -129.2907 -132.1703 -11.3021 -1.8597 4.7953

JOB |

Energies

Energy Value Units
SCF Done: -942.942690916 Eh
Zero-point correction 0.396274 Eh
Thermal correction to Energy 0.418948 Eh
Thermal correction to Enthalpy 0.419892 Eh
Thermal correction to Gibbs Free Energy 0.339414 Eh
Sum of electronic and zero-point Energies -942.546417 Eh
Sum of electronic and thermal Energies -942.523743 Eh
Sum of electronic and thermal Enthalpies -942.522799 Eh
Sum of electronic and thermal Free Energies -942.603277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4311 2.0854 0.7703 3.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5042 -129.4265 -132.9227 11.6184 0.9081 4.1639

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