GENERAL INFO

Title: 000187337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111716
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: -882.920606905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5196 1.1926 -1.9373 2.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4716 -110.8688 -128.5632 -2.1608 9.0573 -0.2670

JOB |

Energies

Energy Value Units
SCF Done: -882.920632248 Eh
Zero-point correction 0.294225 Eh
Thermal correction to Energy 0.310921 Eh
Thermal correction to Enthalpy 0.311865 Eh
Thermal correction to Gibbs Free Energy 0.251164 Eh
Sum of electronic and zero-point Energies -882.626407 Eh
Sum of electronic and thermal Energies -882.609711 Eh
Sum of electronic and thermal Enthalpies -882.608767 Eh
Sum of electronic and thermal Free Energies -882.669468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4929 1.5116 1.7082 2.3336

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5034 -110.3905 -128.6062 3.6294 7.7546 -1.8831

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