GENERAL INFO

Title: 000222057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H33NO2
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: -909.678679779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2326 0.6500 1.5229 1.6721

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3283 -131.2488 -133.8638 -2.4857 1.2585 0.6658

JOB |

Energies

Energy Value Units
SCF Done: -909.678586019 Eh
Zero-point correction 0.481525 Eh
Thermal correction to Energy 0.505592 Eh
Thermal correction to Enthalpy 0.506536 Eh
Thermal correction to Gibbs Free Energy 0.425530 Eh
Sum of electronic and zero-point Energies -909.197061 Eh
Sum of electronic and thermal Energies -909.172994 Eh
Sum of electronic and thermal Enthalpies -909.172050 Eh
Sum of electronic and thermal Free Energies -909.253056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2662 -0.9509 1.3491 1.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0833 -131.2204 -134.3034 -1.5002 -1.6080 -0.1502

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