GENERAL INFO

Title: 000233716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22O3
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: -923.573137831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7239 -1.8548 -0.8374 2.1600

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7853 -107.1900 -124.5412 -9.3292 -8.7759 -2.6197

JOB |

Energies

Energy Value Units
SCF Done: -923.573071665 Eh
Zero-point correction 0.355204 Eh
Thermal correction to Energy 0.376656 Eh
Thermal correction to Enthalpy 0.377600 Eh
Thermal correction to Gibbs Free Energy 0.303686 Eh
Sum of electronic and zero-point Energies -923.217868 Eh
Sum of electronic and thermal Energies -923.196416 Eh
Sum of electronic and thermal Enthalpies -923.195472 Eh
Sum of electronic and thermal Free Energies -923.269385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7347 -1.8441 -0.8526 2.1604

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0574 -107.4840 -123.7332 -10.1591 -8.2776 -2.4838

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