GENERAL INFO

Title: 000002312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 31 N 1 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: -871.362179600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5275 0.3058 0.4495 0.7575

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4122 -133.2710 -124.6859 -1.1901 1.9410 -0.3224

JOB |

Energies

Energy Value Units
SCF Done: -871.362076966 Eh
Zero-point correction 0.461464 Eh
Thermal correction to Energy 0.482981 Eh
Thermal correction to Enthalpy 0.483925 Eh
Thermal correction to Gibbs Free Energy 0.410117 Eh
Sum of electronic and zero-point Energies -870.900613 Eh
Sum of electronic and thermal Energies -870.879096 Eh
Sum of electronic and thermal Enthalpies -870.878152 Eh
Sum of electronic and thermal Free Energies -870.951960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5309 0.3679 -0.3957 0.7575

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1596 -133.2197 -124.8182 0.8223 2.1930 -0.8765

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