GENERAL INFO

Title: 000155866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95795
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: -849.597665364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5520 0.9422 -1.6862 2.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3199 -114.8405 -121.7747 -0.9461 0.2433 5.8269

JOB |

Energies

Energy Value Units
SCF Done: -849.597640660 Eh
Zero-point correction 0.369827 Eh
Thermal correction to Energy 0.391616 Eh
Thermal correction to Enthalpy 0.392561 Eh
Thermal correction to Gibbs Free Energy 0.315597 Eh
Sum of electronic and zero-point Energies -849.227814 Eh
Sum of electronic and thermal Energies -849.206024 Eh
Sum of electronic and thermal Enthalpies -849.205080 Eh
Sum of electronic and thermal Free Energies -849.282044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5865 -0.6931 1.7919 2.0088

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3268 -113.0756 -123.4579 1.1487 1.0172 4.5877

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