GENERAL INFO

Title: 000237708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O3
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: -843.881987902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4953 -0.6983 -0.3836 1.6943

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2684 -110.4760 -105.6379 -0.4897 2.2342 -2.1973

JOB |

Energies

Energy Value Units
SCF Done: -843.881950828 Eh
Zero-point correction 0.278720 Eh
Thermal correction to Energy 0.295964 Eh
Thermal correction to Enthalpy 0.296909 Eh
Thermal correction to Gibbs Free Energy 0.233144 Eh
Sum of electronic and zero-point Energies -843.603231 Eh
Sum of electronic and thermal Energies -843.585986 Eh
Sum of electronic and thermal Enthalpies -843.585042 Eh
Sum of electronic and thermal Free Energies -843.648806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4632 0.7269 0.4482 1.6942

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1781 -110.0930 -105.8975 0.1127 -2.3314 -2.3912

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