GENERAL INFO

Title: 000211983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H29NO2
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: -907.257993339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1166 -2.0169 0.3641 2.3340

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8182 -136.6779 -125.9626 1.6706 0.3102 -4.0063

JOB |

Energies

Energy Value Units
SCF Done: -907.258000562 Eh
Zero-point correction 0.435478 Eh
Thermal correction to Energy 0.457924 Eh
Thermal correction to Enthalpy 0.458869 Eh
Thermal correction to Gibbs Free Energy 0.382781 Eh
Sum of electronic and zero-point Energies -906.822523 Eh
Sum of electronic and thermal Energies -906.800076 Eh
Sum of electronic and thermal Enthalpies -906.799132 Eh
Sum of electronic and thermal Free Energies -906.875220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0795 -1.7805 1.0555 2.3344

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1488 -127.0715 -135.5629 -0.7665 -0.0556 5.3080

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