GENERAL INFO

Title: 000014880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9075
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: -849.634714577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1108 -0.5427 -1.1644 1.6983

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1414 -110.5414 -122.2058 -13.1258 1.3682 4.2486

JOB |

Energies

Energy Value Units
SCF Done: -849.634732970 Eh
Zero-point correction 0.379522 Eh
Thermal correction to Energy 0.397559 Eh
Thermal correction to Enthalpy 0.398503 Eh
Thermal correction to Gibbs Free Energy 0.334977 Eh
Sum of electronic and zero-point Energies -849.255211 Eh
Sum of electronic and thermal Energies -849.237174 Eh
Sum of electronic and thermal Enthalpies -849.236230 Eh
Sum of electronic and thermal Free Energies -849.299756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1164 -0.5705 -1.1454 1.6982

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8614 -110.3687 -122.3907 -13.2159 1.5059 3.9008

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