GENERAL INFO

Title: 000066421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 O 2
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: -849.632020907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9378 -0.8093 0.1333 1.2459

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0039 -114.5329 -118.2554 17.0276 -2.1038 -2.4944

JOB |

Energies

Energy Value Units
SCF Done: -849.632022145 Eh
Zero-point correction 0.379338 Eh
Thermal correction to Energy 0.397255 Eh
Thermal correction to Enthalpy 0.398199 Eh
Thermal correction to Gibbs Free Energy 0.334611 Eh
Sum of electronic and zero-point Energies -849.252684 Eh
Sum of electronic and thermal Energies -849.234767 Eh
Sum of electronic and thermal Enthalpies -849.233823 Eh
Sum of electronic and thermal Free Energies -849.297411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9388 -0.8086 0.1311 1.2459

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7543 -114.5736 -118.2671 17.1361 -2.2082 -2.4344

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