GENERAL INFO

Title: 000293651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190410
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: -836.921196749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6698 -0.2487 -1.7736 1.9121

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3362 -131.4341 -130.9199 0.5801 0.4861 -1.7500

JOB |

Energies

Energy Value Units
SCF Done: -836.921079464 Eh
Zero-point correction 0.515998 Eh
Thermal correction to Energy 0.541006 Eh
Thermal correction to Enthalpy 0.541951 Eh
Thermal correction to Gibbs Free Energy 0.463442 Eh
Sum of electronic and zero-point Energies -836.405081 Eh
Sum of electronic and thermal Energies -836.380073 Eh
Sum of electronic and thermal Enthalpies -836.379129 Eh
Sum of electronic and thermal Free Energies -836.457637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7016 0.0068 -1.7795 1.9128

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3098 -130.8986 -131.4456 0.6791 -0.4934 1.7231

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