GENERAL INFO

Title: 000127246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67704
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: -921.156335828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5158 -0.7347 -0.3947 2.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2018 -122.1926 -120.1950 -10.5933 -4.9958 0.4860

JOB |

Energies

Energy Value Units
SCF Done: -921.156325318 Eh
Zero-point correction 0.313206 Eh
Thermal correction to Energy 0.331955 Eh
Thermal correction to Enthalpy 0.332899 Eh
Thermal correction to Gibbs Free Energy 0.265533 Eh
Sum of electronic and zero-point Energies -920.843119 Eh
Sum of electronic and thermal Energies -920.824370 Eh
Sum of electronic and thermal Enthalpies -920.823426 Eh
Sum of electronic and thermal Free Energies -920.890793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4372 1.0085 -0.2731 2.6517

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4823 -118.4139 -122.0887 11.8213 -4.7900 0.6447

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