GENERAL INFO

Title: 000239099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16O
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: -769.704481698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6478 2.0168 1.0879 5.1820

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4125 -100.6177 -112.3301 -10.0239 -4.5101 -7.5720

JOB |

Energies

Energy Value Units
SCF Done: -769.704477691 Eh
Zero-point correction 0.284201 Eh
Thermal correction to Energy 0.299788 Eh
Thermal correction to Enthalpy 0.300732 Eh
Thermal correction to Gibbs Free Energy 0.240145 Eh
Sum of electronic and zero-point Energies -769.420277 Eh
Sum of electronic and thermal Energies -769.404690 Eh
Sum of electronic and thermal Enthalpies -769.403746 Eh
Sum of electronic and thermal Free Energies -769.464333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6823 -1.7099 1.4183 5.1826

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8748 -97.8995 -114.9818 -8.7840 6.4334 3.9481

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