GENERAL INFO

Title: 000264901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167056
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: -922.362096848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7385 1.1666 -1.9745 2.8778

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0921 -126.6767 -126.6210 6.6313 0.3858 8.9734

JOB |

Energies

Energy Value Units
SCF Done: -922.362017502 Eh
Zero-point correction 0.332848 Eh
Thermal correction to Energy 0.353323 Eh
Thermal correction to Enthalpy 0.354268 Eh
Thermal correction to Gibbs Free Energy 0.281475 Eh
Sum of electronic and zero-point Energies -922.029169 Eh
Sum of electronic and thermal Energies -922.008694 Eh
Sum of electronic and thermal Enthalpies -922.007750 Eh
Sum of electronic and thermal Free Energies -922.080543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7472 1.3347 1.8567 2.8778

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0932 -128.2009 -125.1672 -6.5600 1.0212 -8.9802

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