GENERAL INFO

Title: 000086843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58295
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: -849.625518358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4611 -0.4551 -0.9975 1.1894

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3286 -114.2796 -117.3945 -14.0685 8.8872 0.0480

JOB |

Energies

Energy Value Units
SCF Done: -849.625531031 Eh
Zero-point correction 0.378710 Eh
Thermal correction to Energy 0.396675 Eh
Thermal correction to Enthalpy 0.397619 Eh
Thermal correction to Gibbs Free Energy 0.333469 Eh
Sum of electronic and zero-point Energies -849.246821 Eh
Sum of electronic and thermal Energies -849.228856 Eh
Sum of electronic and thermal Enthalpies -849.227912 Eh
Sum of electronic and thermal Free Energies -849.292062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4663 0.4337 1.0045 1.1893

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3192 -114.3576 -117.3580 14.4324 -8.4408 0.1026

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