GENERAL INFO

Title: 000227918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28O2
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: -852.037318496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8918 1.9199 -1.2009 2.4338

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2993 -127.3887 -123.1625 2.6324 3.0649 -0.0673

JOB |

Energies

Energy Value Units
SCF Done: -852.037212241 Eh
Zero-point correction 0.417689 Eh
Thermal correction to Energy 0.440023 Eh
Thermal correction to Enthalpy 0.440967 Eh
Thermal correction to Gibbs Free Energy 0.363280 Eh
Sum of electronic and zero-point Energies -851.619524 Eh
Sum of electronic and thermal Energies -851.597189 Eh
Sum of electronic and thermal Enthalpies -851.596245 Eh
Sum of electronic and thermal Free Energies -851.673932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9349 -2.2474 0.0301 2.4343

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0057 -126.6220 -124.3725 0.4595 -4.1070 2.2205

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