GENERAL INFO

Title: 000244745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14O2
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: -881.684315623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2347 -6.9460 -1.2328 9.4148

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2328 -130.1796 -120.3199 -19.9342 3.2958 1.5069

JOB |

Energies

Energy Value Units
SCF Done: -881.684327401 Eh
Zero-point correction 0.269982 Eh
Thermal correction to Energy 0.286947 Eh
Thermal correction to Enthalpy 0.287891 Eh
Thermal correction to Gibbs Free Energy 0.224546 Eh
Sum of electronic and zero-point Energies -881.414346 Eh
Sum of electronic and thermal Energies -881.397381 Eh
Sum of electronic and thermal Enthalpies -881.396437 Eh
Sum of electronic and thermal Free Energies -881.459781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8890 5.0415 -0.9920 9.4147

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0805 -118.3818 -119.9155 -17.7825 -5.1457 0.4576

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