GENERAL INFO

Title: 000049618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33219
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: -946.539580447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6970 0.3138 -1.9048 2.5703

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7190 -130.7589 -135.6206 1.2204 -0.7992 0.0494

JOB |

Energies

Energy Value Units
SCF Done: -946.539501935 Eh
Zero-point correction 0.462112 Eh
Thermal correction to Energy 0.487852 Eh
Thermal correction to Enthalpy 0.488796 Eh
Thermal correction to Gibbs Free Energy 0.400589 Eh
Sum of electronic and zero-point Energies -946.077390 Eh
Sum of electronic and thermal Energies -946.051650 Eh
Sum of electronic and thermal Enthalpies -946.050706 Eh
Sum of electronic and thermal Free Energies -946.138913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6547 -0.1278 -1.9625 2.5702

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6812 -130.9072 -135.4403 1.4672 -0.9549 -1.0927

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