GENERAL INFO

Title: 000230158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H32O2
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: -854.435704434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0564 -0.1686 1.5435 1.8779

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2312 -123.0765 -129.5001 -0.3348 4.8351 1.1211

JOB |

Energies

Energy Value Units
SCF Done: -854.435594813 Eh
Zero-point correction 0.467018 Eh
Thermal correction to Energy 0.488376 Eh
Thermal correction to Enthalpy 0.489320 Eh
Thermal correction to Gibbs Free Energy 0.414336 Eh
Sum of electronic and zero-point Energies -853.968577 Eh
Sum of electronic and thermal Energies -853.947219 Eh
Sum of electronic and thermal Enthalpies -853.946275 Eh
Sum of electronic and thermal Free Energies -854.021259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0328 0.8358 -1.3270 1.8778

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9884 -125.0975 -127.7745 2.2473 -4.0937 3.2600

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