GENERAL INFO

Title: 000097221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63732
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: -844.863828124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8897 -0.4128 0.0603 2.9197

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4903 -109.5367 -131.0089 -2.4096 -0.2791 -0.0630

JOB |

Energies

Energy Value Units
SCF Done: -844.863832092 Eh
Zero-point correction 0.284659 Eh
Thermal correction to Energy 0.302932 Eh
Thermal correction to Enthalpy 0.303877 Eh
Thermal correction to Gibbs Free Energy 0.235932 Eh
Sum of electronic and zero-point Energies -844.579173 Eh
Sum of electronic and thermal Energies -844.560900 Eh
Sum of electronic and thermal Enthalpies -844.559956 Eh
Sum of electronic and thermal Free Energies -844.627900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8665 -0.5503 0.0371 2.9191

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4093 -109.3644 -130.9781 -3.3040 -0.4278 0.8226

Report data Creative Commons License
This HTML file Creative Commons License