GENERAL INFO

Title: 000056875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 31 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -908.447991150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0853 -0.7524 3.4220 3.6679

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2560 -133.7329 -124.5208 -3.9407 5.0545 9.8751

JOB |

Energies

Energy Value Units
SCF Done: -908.447834647 Eh
Zero-point correction 0.456850 Eh
Thermal correction to Energy 0.481072 Eh
Thermal correction to Enthalpy 0.482016 Eh
Thermal correction to Gibbs Free Energy 0.399034 Eh
Sum of electronic and zero-point Energies -907.990985 Eh
Sum of electronic and thermal Energies -907.966763 Eh
Sum of electronic and thermal Enthalpies -907.965819 Eh
Sum of electronic and thermal Free Energies -908.048801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0521 1.3655 -2.7174 3.6688

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8520 -136.4390 -118.3388 7.5669 -2.7612 4.6408

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