GENERAL INFO

Title: 000005998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3934
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: -849.631838914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5579 1.3768 0.8548 1.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1819 -110.2033 -121.7488 13.1650 -1.4317 0.1859

JOB |

Energies

Energy Value Units
SCF Done: -849.631835078 Eh
Zero-point correction 0.379513 Eh
Thermal correction to Energy 0.397417 Eh
Thermal correction to Enthalpy 0.398361 Eh
Thermal correction to Gibbs Free Energy 0.334922 Eh
Sum of electronic and zero-point Energies -849.252322 Eh
Sum of electronic and thermal Energies -849.234418 Eh
Sum of electronic and thermal Enthalpies -849.233474 Eh
Sum of electronic and thermal Free Energies -849.296913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5743 1.3849 -0.8308 1.7140

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7514 -110.4967 -121.7365 -13.6121 -1.5316 -0.0045

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