GENERAL INFO

Title: 000107393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -882.898247215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9358 4.7242 0.2615 4.8231

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9361 -127.4764 -125.0229 4.5556 4.2161 3.8629

JOB |

Energies

Energy Value Units
SCF Done: -882.898274267 Eh
Zero-point correction 0.291223 Eh
Thermal correction to Energy 0.309682 Eh
Thermal correction to Enthalpy 0.310626 Eh
Thermal correction to Gibbs Free Energy 0.244037 Eh
Sum of electronic and zero-point Energies -882.607052 Eh
Sum of electronic and thermal Energies -882.588592 Eh
Sum of electronic and thermal Enthalpies -882.587648 Eh
Sum of electronic and thermal Free Energies -882.654237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6340 4.7795 0.1441 4.8235

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0779 -127.4891 -126.0896 -3.0958 2.5310 -3.6889

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