GENERAL INFO

Title: 000291548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O3
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: -922.392010932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1733 0.4500 2.4384 3.2971

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8978 -117.7568 -122.6025 0.5318 5.1025 0.1398

JOB |

Energies

Energy Value Units
SCF Done: -922.392074005 Eh
Zero-point correction 0.334552 Eh
Thermal correction to Energy 0.354605 Eh
Thermal correction to Enthalpy 0.355549 Eh
Thermal correction to Gibbs Free Energy 0.284844 Eh
Sum of electronic and zero-point Energies -922.057522 Eh
Sum of electronic and thermal Energies -922.037469 Eh
Sum of electronic and thermal Enthalpies -922.036525 Eh
Sum of electronic and thermal Free Energies -922.107230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2985 -0.2649 -2.3492 3.2973

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2461 -117.7643 -123.0666 0.5767 -4.1561 -0.7011

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