GENERAL INFO

Title: 000146408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 31 N 1 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: -1021.68142819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0149 0.8408 -3.3046 3.9607

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4777 -132.8502 -148.1270 7.6392 -13.7365 12.7236

JOB |

Energies

Energy Value Units
SCF Done: -1021.68134833 Eh
Zero-point correction 0.465532 Eh
Thermal correction to Energy 0.491763 Eh
Thermal correction to Enthalpy 0.492708 Eh
Thermal correction to Gibbs Free Energy 0.406355 Eh
Sum of electronic and zero-point Energies -1021.215817 Eh
Sum of electronic and thermal Energies -1021.189585 Eh
Sum of electronic and thermal Enthalpies -1021.188641 Eh
Sum of electronic and thermal Free Energies -1021.274993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4305 -1.3040 -3.4555 3.9608

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4031 -136.8373 -149.8189 7.0611 9.9548 -16.3589

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