GENERAL INFO

Title: 000046134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 N 2 O 3
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: -1076.98113588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7672 -2.6756 2.5036 3.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6779 -139.8028 -149.3158 6.3674 3.1242 -3.4935

JOB |

Energies

Energy Value Units
SCF Done: -1076.98112140 Eh
Zero-point correction 0.483010 Eh
Thermal correction to Energy 0.511089 Eh
Thermal correction to Enthalpy 0.512033 Eh
Thermal correction to Gibbs Free Energy 0.419858 Eh
Sum of electronic and zero-point Energies -1076.498111 Eh
Sum of electronic and thermal Energies -1076.470033 Eh
Sum of electronic and thermal Enthalpies -1076.469088 Eh
Sum of electronic and thermal Free Energies -1076.561264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6765 2.9129 2.2522 3.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1888 -137.6764 -150.2162 7.1930 -3.9674 2.4547

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