GENERAL INFO

Title: 000107123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 N 1 O 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1097.09378284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3831 -5.2966 -0.3915 5.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5939 -121.7982 -132.4917 0.3494 -11.7599 2.8193

JOB |

Energies

Energy Value Units
SCF Done: -1097.09383892 Eh
Zero-point correction 0.484771 Eh
Thermal correction to Energy 0.511963 Eh
Thermal correction to Enthalpy 0.512908 Eh
Thermal correction to Gibbs Free Energy 0.422904 Eh
Sum of electronic and zero-point Energies -1096.609068 Eh
Sum of electronic and thermal Energies -1096.581876 Eh
Sum of electronic and thermal Enthalpies -1096.580931 Eh
Sum of electronic and thermal Free Energies -1096.670935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8703 5.6098 0.9890 6.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7634 -120.4670 -133.2348 -3.4229 10.5076 -0.5479

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