GENERAL INFO

Title: /No metal system entry3 Metal-free fragmentation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499776
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C13H14O3
Calculation type: Geometry optimization Minimum
Method(s): b3lyp
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: -728.963114328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9807 -3.4425 0.6288 4.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9447 -100.9765 -92.4201 10.0637 2.4467 -0.2850

JOB |

Energies

Energy Value Units
SCF Done: -728.963114328 Eh
Zero-point correction 0.242374 Eh
Thermal correction to Energy 0.258014 Eh
Thermal correction to Enthalpy 0.258959 Eh
Thermal correction to Gibbs Free Energy 0.195808 Eh
Sum of electronic and zero-point Energies -728.720741 Eh
Sum of electronic and thermal Energies -728.705100 Eh
Sum of electronic and thermal Enthalpies -728.704156 Eh
Sum of electronic and thermal Free Energies -728.767306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9807 -3.4425 0.6288 4.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9447 -100.9765 -92.4201 10.0637 2.4467 -0.2850

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