GENERAL INFO

Title: 000178016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 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: -842.497446872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2029 -1.0775 -0.9390 1.4436

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7528 -107.5937 -118.7423 3.4251 5.1301 0.3704

JOB |

Energies

Energy Value Units
SCF Done: -842.497435109 Eh
Zero-point correction 0.245987 Eh
Thermal correction to Energy 0.260286 Eh
Thermal correction to Enthalpy 0.261231 Eh
Thermal correction to Gibbs Free Energy 0.205285 Eh
Sum of electronic and zero-point Energies -842.251449 Eh
Sum of electronic and thermal Energies -842.237149 Eh
Sum of electronic and thermal Enthalpies -842.236205 Eh
Sum of electronic and thermal Free Energies -842.292150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2503 1.0620 -0.9451 1.4435

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9795 -107.0822 -118.8551 3.8373 -4.7859 -0.6860

Report data Creative Commons License
This HTML file Creative Commons License