GENERAL INFO

Title: 000086581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 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: -881.737733492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9463 2.6766 -0.5593 2.8935

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1438 -124.1419 -122.8432 -8.7082 1.1789 0.6292

JOB |

Energies

Energy Value Units
SCF Done: -881.737738411 Eh
Zero-point correction 0.272300 Eh
Thermal correction to Energy 0.288395 Eh
Thermal correction to Enthalpy 0.289339 Eh
Thermal correction to Gibbs Free Energy 0.229856 Eh
Sum of electronic and zero-point Energies -881.465439 Eh
Sum of electronic and thermal Energies -881.449344 Eh
Sum of electronic and thermal Enthalpies -881.448400 Eh
Sum of electronic and thermal Free Energies -881.507882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9458 -2.6712 -0.5852 2.8935

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1395 -124.3505 -122.8535 -8.7413 -1.1687 -0.6742

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