GENERAL INFO

Title: 000187897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118245
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: -842.482739702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7962 -4.7577 2.1377 5.9181

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5986 -113.2360 -114.9531 -12.7862 5.0989 8.4401

JOB |

Energies

Energy Value Units
SCF Done: -842.482738819 Eh
Zero-point correction 0.244697 Eh
Thermal correction to Energy 0.259324 Eh
Thermal correction to Enthalpy 0.260268 Eh
Thermal correction to Gibbs Free Energy 0.202323 Eh
Sum of electronic and zero-point Energies -842.238041 Eh
Sum of electronic and thermal Energies -842.223415 Eh
Sum of electronic and thermal Enthalpies -842.222471 Eh
Sum of electronic and thermal Free Energies -842.280416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9016 4.7156 2.0902 5.9182

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9014 -112.7669 -114.7783 -12.7652 -5.2786 -8.0521

Report data Creative Commons License
This HTML file Creative Commons License