GENERAL INFO

Title: 000111330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 O 3
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: -961.612223573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4959 4.2634 2.8900 6.8368

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4220 -130.2990 -131.3216 -12.2492 4.6541 1.5594

JOB |

Energies

Energy Value Units
SCF Done: -961.612224418 Eh
Zero-point correction 0.364140 Eh
Thermal correction to Energy 0.383763 Eh
Thermal correction to Enthalpy 0.384707 Eh
Thermal correction to Gibbs Free Energy 0.317462 Eh
Sum of electronic and zero-point Energies -961.248084 Eh
Sum of electronic and thermal Energies -961.228461 Eh
Sum of electronic and thermal Enthalpies -961.227517 Eh
Sum of electronic and thermal Free Energies -961.294762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5317 4.2508 2.8521 6.8367

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8419 -130.5703 -131.5045 -12.2530 5.0735 1.4457

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