GENERAL INFO

Title: 000132698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74619
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: -846.042519413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0967 -0.0741 -2.3363 2.5820

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9783 -104.0878 -125.2099 0.0544 3.8462 -0.3351

JOB |

Energies

Energy Value Units
SCF Done: -846.042506376 Eh
Zero-point correction 0.307043 Eh
Thermal correction to Energy 0.325329 Eh
Thermal correction to Enthalpy 0.326273 Eh
Thermal correction to Gibbs Free Energy 0.261553 Eh
Sum of electronic and zero-point Energies -845.735463 Eh
Sum of electronic and thermal Energies -845.717177 Eh
Sum of electronic and thermal Enthalpies -845.716233 Eh
Sum of electronic and thermal Free Energies -845.780954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0678 0.0117 -2.3506 2.5818

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5226 -104.0842 -125.4839 0.0112 -3.2329 0.0157

Report data Creative Commons License
This HTML file Creative Commons License