GENERAL INFO

Title: 000031853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19924
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: -849.553342441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0529 -0.6931 -1.4513 6.2630

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6236 -116.6866 -116.7211 4.9620 -12.4689 2.1573

JOB |

Energies

Energy Value Units
SCF Done: -849.553295600 Eh
Zero-point correction 0.375168 Eh
Thermal correction to Energy 0.394546 Eh
Thermal correction to Enthalpy 0.395491 Eh
Thermal correction to Gibbs Free Energy 0.328148 Eh
Sum of electronic and zero-point Energies -849.178127 Eh
Sum of electronic and thermal Energies -849.158749 Eh
Sum of electronic and thermal Enthalpies -849.157805 Eh
Sum of electronic and thermal Free Energies -849.225147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0504 -0.8025 -1.4061 6.2632

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2276 -116.4059 -117.1688 3.8893 -13.1702 2.0480

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