GENERAL INFO

Title: 000192832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -843.902662677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2401 -0.4269 -0.5169 0.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2236 -113.8715 -111.4364 9.4637 7.3177 -0.8127

JOB |

Energies

Energy Value Units
SCF Done: -843.902616207 Eh
Zero-point correction 0.279832 Eh
Thermal correction to Energy 0.296869 Eh
Thermal correction to Enthalpy 0.297813 Eh
Thermal correction to Gibbs Free Energy 0.232472 Eh
Sum of electronic and zero-point Energies -843.622784 Eh
Sum of electronic and thermal Energies -843.605747 Eh
Sum of electronic and thermal Enthalpies -843.604803 Eh
Sum of electronic and thermal Free Energies -843.670144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2322 0.6115 -0.2815 0.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7363 -112.2445 -112.8751 -9.4414 7.5980 1.1062

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