GENERAL INFO

Title: 000134837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 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: -906.078862776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3901 1.6185 0.1794 1.6745

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9366 -120.8612 -127.2410 7.5268 -10.5264 -3.1516

JOB |

Energies

Energy Value Units
SCF Done: -906.078758905 Eh
Zero-point correction 0.414472 Eh
Thermal correction to Energy 0.435685 Eh
Thermal correction to Enthalpy 0.436629 Eh
Thermal correction to Gibbs Free Energy 0.365230 Eh
Sum of electronic and zero-point Energies -905.664287 Eh
Sum of electronic and thermal Energies -905.643074 Eh
Sum of electronic and thermal Enthalpies -905.642130 Eh
Sum of electronic and thermal Free Energies -905.713529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4043 -1.5861 -0.3524 1.6743

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4120 -120.0986 -127.6457 -8.7811 9.6643 -2.5662

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