GENERAL INFO

Title: 000150498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99921
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: -882.917288753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6681 -0.0857 0.0822 3.6700

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8561 -103.7826 -129.2521 -3.6870 1.1370 0.8427

JOB |

Energies

Energy Value Units
SCF Done: -882.917297157 Eh
Zero-point correction 0.294037 Eh
Thermal correction to Energy 0.311314 Eh
Thermal correction to Enthalpy 0.312258 Eh
Thermal correction to Gibbs Free Energy 0.249772 Eh
Sum of electronic and zero-point Energies -882.623260 Eh
Sum of electronic and thermal Energies -882.605984 Eh
Sum of electronic and thermal Enthalpies -882.605039 Eh
Sum of electronic and thermal Free Energies -882.667525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6676 0.0889 -0.0914 3.6698

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0262 -103.8378 -129.1977 3.5099 -1.0547 1.3892

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