GENERAL INFO

Title: 000190191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116588
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: -882.909765341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7044 -1.1245 -1.4367 3.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9290 -111.8120 -126.3833 3.5489 6.7296 2.3780

JOB |

Energies

Energy Value Units
SCF Done: -882.909765520 Eh
Zero-point correction 0.294040 Eh
Thermal correction to Energy 0.310957 Eh
Thermal correction to Enthalpy 0.311902 Eh
Thermal correction to Gibbs Free Energy 0.250360 Eh
Sum of electronic and zero-point Energies -882.615726 Eh
Sum of electronic and thermal Energies -882.598808 Eh
Sum of electronic and thermal Enthalpies -882.597864 Eh
Sum of electronic and thermal Free Energies -882.659406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7297 1.1198 1.3915 3.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4402 -111.8622 -126.1103 -3.4916 -6.4529 2.3486

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