GENERAL INFO

Title: 000191326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -885.293577778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0122 -1.3563 1.0355 1.7064

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4401 -119.1345 -116.9823 2.8486 -2.0155 -0.1727

JOB |

Energies

Energy Value Units
SCF Done: -885.293541602 Eh
Zero-point correction 0.335612 Eh
Thermal correction to Energy 0.355638 Eh
Thermal correction to Enthalpy 0.356582 Eh
Thermal correction to Gibbs Free Energy 0.285528 Eh
Sum of electronic and zero-point Energies -884.957930 Eh
Sum of electronic and thermal Energies -884.937903 Eh
Sum of electronic and thermal Enthalpies -884.936959 Eh
Sum of electronic and thermal Free Energies -885.008014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2712 -1.4530 -0.8525 1.7063

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4371 -120.5299 -116.9099 -2.2237 -1.5753 0.1452

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