GENERAL INFO

Title: 000282783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18O3
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: -806.974554586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9686 -3.6377 -2.3960 4.7801

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3636 -97.4625 -106.6076 6.4570 -6.7163 -0.2116

JOB |

Energies

Energy Value Units
SCF Done: -806.974527442 Eh
Zero-point correction 0.293281 Eh
Thermal correction to Energy 0.311226 Eh
Thermal correction to Enthalpy 0.312170 Eh
Thermal correction to Gibbs Free Energy 0.246395 Eh
Sum of electronic and zero-point Energies -806.681247 Eh
Sum of electronic and thermal Energies -806.663302 Eh
Sum of electronic and thermal Enthalpies -806.662358 Eh
Sum of electronic and thermal Free Energies -806.728132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0370 3.5548 2.4623 4.7800

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6108 -97.4396 -106.6782 -6.9808 5.8960 -0.1862

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