GENERAL INFO

Title: 000152560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98669
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: -882.912603634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1383 2.5220 -0.0171 4.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3701 -110.9127 -129.2416 -12.5792 0.1172 1.9730

JOB |

Energies

Energy Value Units
SCF Done: -882.912575871 Eh
Zero-point correction 0.294147 Eh
Thermal correction to Energy 0.311478 Eh
Thermal correction to Enthalpy 0.312422 Eh
Thermal correction to Gibbs Free Energy 0.249609 Eh
Sum of electronic and zero-point Energies -882.618429 Eh
Sum of electronic and thermal Energies -882.601098 Eh
Sum of electronic and thermal Enthalpies -882.600154 Eh
Sum of electronic and thermal Free Energies -882.662967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1945 2.4503 -0.0213 4.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2081 -110.3327 -129.1473 11.9460 -0.1420 -2.4212

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