GENERAL INFO

Title: 000105394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -921.204984299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4818 -1.0992 1.5605 1.9686

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5647 -124.2542 -130.3602 -5.2854 -16.7788 -4.0441

JOB |

Energies

Energy Value Units
SCF Done: -921.205001135 Eh
Zero-point correction 0.312538 Eh
Thermal correction to Energy 0.332421 Eh
Thermal correction to Enthalpy 0.333366 Eh
Thermal correction to Gibbs Free Energy 0.260903 Eh
Sum of electronic and zero-point Energies -920.892463 Eh
Sum of electronic and thermal Energies -920.872580 Eh
Sum of electronic and thermal Enthalpies -920.871636 Eh
Sum of electronic and thermal Free Energies -920.944098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4709 -1.3593 1.3433 1.9683

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6439 -132.4807 -123.9368 -16.3134 -0.9215 -2.8616

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