GENERAL INFO

Title: 000219156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129120
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: -843.889496242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1035 1.4822 1.9543 2.6896

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4516 -102.1974 -109.2845 -1.8827 -0.9833 -9.0718

JOB |

Energies

Energy Value Units
SCF Done: -843.889501145 Eh
Zero-point correction 0.278540 Eh
Thermal correction to Energy 0.295728 Eh
Thermal correction to Enthalpy 0.296672 Eh
Thermal correction to Gibbs Free Energy 0.232913 Eh
Sum of electronic and zero-point Energies -843.610961 Eh
Sum of electronic and thermal Energies -843.593773 Eh
Sum of electronic and thermal Enthalpies -843.592829 Eh
Sum of electronic and thermal Free Energies -843.656588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2066 1.1679 -2.1013 2.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1977 -99.6241 -111.9064 1.6761 -1.1236 7.6286

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