GENERAL INFO

Title: 000057809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -844.999850576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8961 -1.4391 1.7087 2.9302

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9473 -114.5833 -111.4127 8.2798 3.1448 -1.0850

JOB |

Energies

Energy Value Units
SCF Done: -844.999860362 Eh
Zero-point correction 0.295523 Eh
Thermal correction to Energy 0.315851 Eh
Thermal correction to Enthalpy 0.316795 Eh
Thermal correction to Gibbs Free Energy 0.242403 Eh
Sum of electronic and zero-point Energies -844.704337 Eh
Sum of electronic and thermal Energies -844.684009 Eh
Sum of electronic and thermal Enthalpies -844.683065 Eh
Sum of electronic and thermal Free Energies -844.757457 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0996 1.2696 -1.6017 2.9301

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4754 -112.0268 -111.6680 -9.3769 -3.6804 -0.7766

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