GENERAL INFO

Title: 000206419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H33NO
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: -834.448910338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0622 0.5968 -0.4867 1.3120

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1389 -125.0132 -130.7368 1.8746 -6.4527 1.3046

JOB |

Energies

Energy Value Units
SCF Done: -834.448918405 Eh
Zero-point correction 0.472829 Eh
Thermal correction to Energy 0.497391 Eh
Thermal correction to Enthalpy 0.498335 Eh
Thermal correction to Gibbs Free Energy 0.417992 Eh
Sum of electronic and zero-point Energies -833.976090 Eh
Sum of electronic and thermal Energies -833.951528 Eh
Sum of electronic and thermal Enthalpies -833.950584 Eh
Sum of electronic and thermal Free Energies -834.030926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0560 -0.6304 0.4571 1.3121

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0802 -125.1412 -130.6026 -2.0342 6.3278 1.6220

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