GENERAL INFO

Title: 000242685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O3
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: -845.104345490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1786 -2.6899 -0.1745 3.4659

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9105 -115.6773 -107.6660 -7.8086 2.4577 5.8335

JOB |

Energies

Energy Value Units
SCF Done: -845.104311383 Eh
Zero-point correction 0.304154 Eh
Thermal correction to Energy 0.321332 Eh
Thermal correction to Enthalpy 0.322276 Eh
Thermal correction to Gibbs Free Energy 0.257739 Eh
Sum of electronic and zero-point Energies -844.800158 Eh
Sum of electronic and thermal Energies -844.782980 Eh
Sum of electronic and thermal Enthalpies -844.782036 Eh
Sum of electronic and thermal Free Energies -844.846573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1975 -2.6794 0.0579 3.4658

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8415 -115.9930 -108.2166 8.1463 2.9240 -6.0527

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