GENERAL INFO

Title: 000206715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H37NO
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: -836.951122975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4042 3.5986 -1.1453 4.0291

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0284 -133.0448 -128.0207 -13.5780 4.0834 2.9636

JOB |

Energies

Energy Value Units
SCF Done: -836.951095885 Eh
Zero-point correction 0.518670 Eh
Thermal correction to Energy 0.545661 Eh
Thermal correction to Enthalpy 0.546606 Eh
Thermal correction to Gibbs Free Energy 0.456687 Eh
Sum of electronic and zero-point Energies -836.432425 Eh
Sum of electronic and thermal Energies -836.405434 Eh
Sum of electronic and thermal Enthalpies -836.404490 Eh
Sum of electronic and thermal Free Energies -836.494409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4415 3.5302 1.3010 4.0290

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5839 -133.2437 -128.4025 13.3689 4.6507 -3.4089

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