GENERAL INFO

Title: 000114716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -846.045467392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2439 -0.7414 -0.6961 1.0458

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3565 -117.8681 -113.7326 -11.9502 15.1704 -7.3522

JOB |

Energies

Energy Value Units
SCF Done: -846.045501184 Eh
Zero-point correction 0.307441 Eh
Thermal correction to Energy 0.325897 Eh
Thermal correction to Enthalpy 0.326841 Eh
Thermal correction to Gibbs Free Energy 0.261357 Eh
Sum of electronic and zero-point Energies -845.738060 Eh
Sum of electronic and thermal Energies -845.719604 Eh
Sum of electronic and thermal Enthalpies -845.718660 Eh
Sum of electronic and thermal Free Energies -845.784145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2614 0.4324 0.9159 1.0460

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8338 -111.6723 -119.5806 16.8772 -9.4808 -6.8643

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