GENERAL INFO

Title: 000186562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 O 2
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: -846.069151750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2224 2.5944 -0.7547 4.2053

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9235 -117.0464 -120.3596 8.0802 -4.6065 -1.7701

JOB |

Energies

Energy Value Units
SCF Done: -846.069132450 Eh
Zero-point correction 0.312935 Eh
Thermal correction to Energy 0.329189 Eh
Thermal correction to Enthalpy 0.330133 Eh
Thermal correction to Gibbs Free Energy 0.269954 Eh
Sum of electronic and zero-point Energies -845.756198 Eh
Sum of electronic and thermal Energies -845.739944 Eh
Sum of electronic and thermal Enthalpies -845.739000 Eh
Sum of electronic and thermal Free Energies -845.799178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3437 2.4762 0.6087 4.2050

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0288 -115.6392 -120.3226 -8.2771 -4.2425 2.1106

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