GENERAL INFO

Title: 000209991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122627
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: -946.519642787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7019 -0.6971 -0.0484 5.7446

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1601 -129.6625 -133.3950 -3.8003 -4.4705 4.4678

JOB |

Energies

Energy Value Units
SCF Done: -946.519532522 Eh
Zero-point correction 0.461029 Eh
Thermal correction to Energy 0.484611 Eh
Thermal correction to Enthalpy 0.485556 Eh
Thermal correction to Gibbs Free Energy 0.407820 Eh
Sum of electronic and zero-point Energies -946.058503 Eh
Sum of electronic and thermal Energies -946.034921 Eh
Sum of electronic and thermal Enthalpies -946.033977 Eh
Sum of electronic and thermal Free Energies -946.111712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5711 -1.0383 0.9406 5.7445

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2634 -128.3680 -137.0221 6.4526 -5.1791 -1.5774

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