GENERAL INFO

Title: 000152185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 12 O 1
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: -919.599586662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7762 0.6061 0.0266 1.8769

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3469 -114.8713 -140.4163 5.8999 -0.0402 -0.1447

JOB |

Energies

Energy Value Units
SCF Done: -919.599567089 Eh
Zero-point correction 0.265624 Eh
Thermal correction to Energy 0.280888 Eh
Thermal correction to Enthalpy 0.281832 Eh
Thermal correction to Gibbs Free Energy 0.224263 Eh
Sum of electronic and zero-point Energies -919.333943 Eh
Sum of electronic and thermal Energies -919.318680 Eh
Sum of electronic and thermal Enthalpies -919.317735 Eh
Sum of electronic and thermal Free Energies -919.375304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7677 -0.6304 0.0268 1.8769

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2016 -114.9893 -140.4161 5.7370 0.0344 0.1289

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