GENERAL INFO

Title: 000239880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153629
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: -851.997824634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9262 0.6064 -0.6604 1.2891

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2034 -121.5177 -123.3856 5.7288 -5.8251 6.3325

JOB |

Energies

Energy Value Units
SCF Done: -851.997762396 Eh
Zero-point correction 0.419306 Eh
Thermal correction to Energy 0.441540 Eh
Thermal correction to Enthalpy 0.442484 Eh
Thermal correction to Gibbs Free Energy 0.361147 Eh
Sum of electronic and zero-point Energies -851.578456 Eh
Sum of electronic and thermal Energies -851.556223 Eh
Sum of electronic and thermal Enthalpies -851.555278 Eh
Sum of electronic and thermal Free Energies -851.636615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9943 0.6035 0.5556 1.2890

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6136 -124.1680 -121.9934 -5.3188 -4.3442 -6.9202

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