GENERAL INFO

Title: 000185208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -919.981645135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8405 1.5139 -1.4429 3.5273

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1268 -100.8952 -121.2896 -6.5521 11.3350 7.8727

JOB |

Energies

Energy Value Units
SCF Done: -919.981675973 Eh
Zero-point correction 0.291220 Eh
Thermal correction to Energy 0.309276 Eh
Thermal correction to Enthalpy 0.310220 Eh
Thermal correction to Gibbs Free Energy 0.242480 Eh
Sum of electronic and zero-point Energies -919.690456 Eh
Sum of electronic and thermal Energies -919.672400 Eh
Sum of electronic and thermal Enthalpies -919.671456 Eh
Sum of electronic and thermal Free Energies -919.739195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8952 1.3184 -1.5237 3.5273

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5912 -100.0893 -121.9525 -3.9609 12.2758 6.9441

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