GENERAL INFO

Title: 000186563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112441
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: -882.918639235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4131 -1.0553 -0.0703 1.1355

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3343 -106.1886 -133.6325 -3.2650 -2.6982 6.2624

JOB |

Energies

Energy Value Units
SCF Done: -882.918632583 Eh
Zero-point correction 0.294099 Eh
Thermal correction to Energy 0.311208 Eh
Thermal correction to Enthalpy 0.312152 Eh
Thermal correction to Gibbs Free Energy 0.250256 Eh
Sum of electronic and zero-point Energies -882.624533 Eh
Sum of electronic and thermal Energies -882.607424 Eh
Sum of electronic and thermal Enthalpies -882.606480 Eh
Sum of electronic and thermal Free Energies -882.668377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4164 1.0546 0.0609 1.1354

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2138 -105.8144 -134.0194 3.4557 1.7463 5.5813

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