GENERAL INFO

Title: 000282284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O3
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: -921.136292161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3612 6.5449 0.6252 7.3841

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3668 -129.2068 -124.2169 12.4028 1.4443 -0.8667

JOB |

Energies

Energy Value Units
SCF Done: -921.136327047 Eh
Zero-point correction 0.312687 Eh
Thermal correction to Energy 0.331281 Eh
Thermal correction to Enthalpy 0.332225 Eh
Thermal correction to Gibbs Free Energy 0.265381 Eh
Sum of electronic and zero-point Energies -920.823640 Eh
Sum of electronic and thermal Energies -920.805046 Eh
Sum of electronic and thermal Enthalpies -920.804102 Eh
Sum of electronic and thermal Free Energies -920.870946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2820 -6.6001 0.4429 7.3844

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8873 -129.3918 -124.1135 -13.4833 0.4062 0.3614

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