GENERAL INFO

Title: 000296763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O
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: -770.880413483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4921 2.6980 -1.8013 3.5708

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4997 -109.7213 -114.4017 -9.2070 1.7796 -1.9329

JOB |

Energies

Energy Value Units
SCF Done: -770.880422249 Eh
Zero-point correction 0.303915 Eh
Thermal correction to Energy 0.321334 Eh
Thermal correction to Enthalpy 0.322278 Eh
Thermal correction to Gibbs Free Energy 0.257838 Eh
Sum of electronic and zero-point Energies -770.576507 Eh
Sum of electronic and thermal Energies -770.559088 Eh
Sum of electronic and thermal Enthalpies -770.558144 Eh
Sum of electronic and thermal Free Energies -770.622584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4656 -3.0965 1.0078 3.5710

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6197 -108.7056 -114.9978 9.3847 1.0122 -0.4288

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