GENERAL INFO

Title: 000144496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 O 3
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: -921.162986162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0372 3.8550 1.6625 4.1983

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6109 -130.5729 -124.6889 -0.3647 -4.1524 0.4167

JOB |

Energies

Energy Value Units
SCF Done: -921.162998537 Eh
Zero-point correction 0.310917 Eh
Thermal correction to Energy 0.330722 Eh
Thermal correction to Enthalpy 0.331666 Eh
Thermal correction to Gibbs Free Energy 0.261674 Eh
Sum of electronic and zero-point Energies -920.852082 Eh
Sum of electronic and thermal Energies -920.832277 Eh
Sum of electronic and thermal Enthalpies -920.831332 Eh
Sum of electronic and thermal Free Energies -920.901324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5483 -3.1880 2.6758 4.1980

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4515 -130.2492 -125.1345 1.2345 -3.2838 1.1271

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