GENERAL INFO

Title: 000153321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -922.344766759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5266 0.0204 -4.8521 4.8806

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3533 -118.4320 -116.1996 0.6804 3.6145 7.9143

JOB |

Energies

Energy Value Units
SCF Done: -922.344728143 Eh
Zero-point correction 0.332184 Eh
Thermal correction to Energy 0.352760 Eh
Thermal correction to Enthalpy 0.353704 Eh
Thermal correction to Gibbs Free Energy 0.282358 Eh
Sum of electronic and zero-point Energies -922.012544 Eh
Sum of electronic and thermal Energies -921.991968 Eh
Sum of electronic and thermal Enthalpies -921.991024 Eh
Sum of electronic and thermal Free Energies -922.062370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6161 -0.1533 4.8393 4.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3570 -119.0176 -115.8740 -0.0923 -2.7476 8.3721

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