GENERAL INFO

Title: 000049855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -920.984393004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1389 0.2276 0.4691 0.5396

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8929 -110.6037 -135.2404 -22.1345 2.3689 -1.6028

JOB |

Energies

Energy Value Units
SCF Done: -920.984397845 Eh
Zero-point correction 0.299136 Eh
Thermal correction to Energy 0.317189 Eh
Thermal correction to Enthalpy 0.318133 Eh
Thermal correction to Gibbs Free Energy 0.254399 Eh
Sum of electronic and zero-point Energies -920.685262 Eh
Sum of electronic and thermal Energies -920.667209 Eh
Sum of electronic and thermal Enthalpies -920.666264 Eh
Sum of electronic and thermal Free Energies -920.729999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1380 -0.2160 0.4748 0.5395

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0444 -110.4009 -135.2727 -22.1789 -1.7869 0.9616

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