GENERAL INFO

Title: 000275643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16O2
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: -882.861337512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4743 -4.1108 -0.0071 4.1381

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4617 -103.9990 -129.4811 2.4196 -2.7323 -0.0887

JOB |

Energies

Energy Value Units
SCF Done: -882.861339559 Eh
Zero-point correction 0.292286 Eh
Thermal correction to Energy 0.310029 Eh
Thermal correction to Enthalpy 0.310973 Eh
Thermal correction to Gibbs Free Energy 0.242993 Eh
Sum of electronic and zero-point Energies -882.569054 Eh
Sum of electronic and thermal Energies -882.551311 Eh
Sum of electronic and thermal Enthalpies -882.550366 Eh
Sum of electronic and thermal Free Energies -882.618347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3795 4.1203 -0.0537 4.1381

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0823 -104.1003 -129.6985 -1.9130 -0.1155 -0.0692

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