GENERAL INFO

Title: 000138280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 O 1
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: -769.679223018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5056 -2.7572 -0.2910 4.4694

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0903 -116.6660 -103.0451 -14.8095 1.9139 -2.5224

JOB |

Energies

Energy Value Units
SCF Done: -769.679248413 Eh
Zero-point correction 0.283696 Eh
Thermal correction to Energy 0.299140 Eh
Thermal correction to Enthalpy 0.300084 Eh
Thermal correction to Gibbs Free Energy 0.240308 Eh
Sum of electronic and zero-point Energies -769.395553 Eh
Sum of electronic and thermal Energies -769.380109 Eh
Sum of electronic and thermal Enthalpies -769.379165 Eh
Sum of electronic and thermal Free Energies -769.438940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5764 2.6730 -0.2013 4.4695

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4760 -115.7863 -103.1924 -14.6342 -2.2051 2.2432

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