GENERAL INFO

Title: 000111408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 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: -884.130915889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0516 -0.3573 0.0688 1.1127

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7775 -131.8823 -126.3041 9.5016 1.7067 1.3478

JOB |

Energies

Energy Value Units
SCF Done: -884.130914453 Eh
Zero-point correction 0.314950 Eh
Thermal correction to Energy 0.333573 Eh
Thermal correction to Enthalpy 0.334517 Eh
Thermal correction to Gibbs Free Energy 0.268049 Eh
Sum of electronic and zero-point Energies -883.815965 Eh
Sum of electronic and thermal Energies -883.797341 Eh
Sum of electronic and thermal Enthalpies -883.796397 Eh
Sum of electronic and thermal Free Energies -883.862866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0571 -0.3417 -0.0640 1.1128

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5382 -131.6387 -126.2448 -10.1371 1.9359 -1.2855

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