GENERAL INFO

Title: 000191975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 31 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: -946.505966936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3675 -2.2898 0.8257 2.4617

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8318 -141.6462 -129.9424 -8.8163 3.6201 7.9980

JOB |

Energies

Energy Value Units
SCF Done: -946.505962010 Eh
Zero-point correction 0.465454 Eh
Thermal correction to Energy 0.488881 Eh
Thermal correction to Enthalpy 0.489825 Eh
Thermal correction to Gibbs Free Energy 0.411518 Eh
Sum of electronic and zero-point Energies -946.040508 Eh
Sum of electronic and thermal Energies -946.017081 Eh
Sum of electronic and thermal Enthalpies -946.016137 Eh
Sum of electronic and thermal Free Energies -946.094444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4079 -2.3241 -0.7026 2.4620

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6759 -142.8326 -129.0041 8.3303 2.8908 -7.2319

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