GENERAL INFO

Title: 000163545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -844.787899876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9997 0.7802 -0.2801 2.1647

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3129 -102.0151 -117.6824 7.4788 -3.1380 2.0871

JOB |

Energies

Energy Value Units
SCF Done: -844.787878507 Eh
Zero-point correction 0.287510 Eh
Thermal correction to Energy 0.304282 Eh
Thermal correction to Enthalpy 0.305226 Eh
Thermal correction to Gibbs Free Energy 0.239952 Eh
Sum of electronic and zero-point Energies -844.500369 Eh
Sum of electronic and thermal Energies -844.483597 Eh
Sum of electronic and thermal Enthalpies -844.482653 Eh
Sum of electronic and thermal Free Energies -844.547926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0172 0.7272 0.2963 2.1646

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0591 -101.5145 -117.7686 -6.6922 -3.3215 -1.5513

Report data Creative Commons License
This HTML file Creative Commons License