GENERAL INFO

Title: 000017104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 31 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1001.01951980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5759 0.2827 1.2124 13.6329

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.8881 -118.7694 -136.6103 0.2453 5.2884 2.8079

JOB |

Energies

Energy Value Units
SCF Done: -1001.01946890 Eh
Zero-point correction 0.472472 Eh
Thermal correction to Energy 0.497448 Eh
Thermal correction to Enthalpy 0.498392 Eh
Thermal correction to Gibbs Free Energy 0.415448 Eh
Sum of electronic and zero-point Energies -1000.546997 Eh
Sum of electronic and thermal Energies -1000.522021 Eh
Sum of electronic and thermal Enthalpies -1000.521077 Eh
Sum of electronic and thermal Free Energies -1000.604021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4588 -0.5660 -1.3510 13.5383

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.5554 -118.2670 -136.9827 -1.4256 -4.4341 0.0557

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