GENERAL INFO

Title: 000046264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 31 N 1 O 1
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: -833.321590527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4814 0.3421 -1.3975 2.0651

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0902 -122.9265 -123.7800 0.4231 -2.1936 -1.4834

JOB |

Energies

Energy Value Units
SCF Done: -833.321582476 Eh
Zero-point correction 0.452085 Eh
Thermal correction to Energy 0.475707 Eh
Thermal correction to Enthalpy 0.476651 Eh
Thermal correction to Gibbs Free Energy 0.396935 Eh
Sum of electronic and zero-point Energies -832.869497 Eh
Sum of electronic and thermal Energies -832.845875 Eh
Sum of electronic and thermal Enthalpies -832.844931 Eh
Sum of electronic and thermal Free Energies -832.924647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4431 0.3871 -1.4256 2.0651

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4155 -122.8723 -123.8676 0.4033 -1.8428 -1.4514

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