GENERAL INFO

Title: /No metal system entry3 Metal-free reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499772
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: -728.897128884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1324 -5.0992 -0.0526 5.5273

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9150 -108.6608 -90.6197 -12.2729 -5.6327 -1.1050

JOB |

Energies

Energy Value Units
SCF Done: -728.897128884 Eh
Zero-point correction 0.245382 Eh
Thermal correction to Energy 0.259229 Eh
Thermal correction to Enthalpy 0.260173 Eh
Thermal correction to Gibbs Free Energy 0.202856 Eh
Sum of electronic and zero-point Energies -728.651747 Eh
Sum of electronic and thermal Energies -728.637900 Eh
Sum of electronic and thermal Enthalpies -728.636956 Eh
Sum of electronic and thermal Free Energies -728.694273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1324 -5.0992 -0.0526 5.5273

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9151 -108.6608 -90.6197 -12.2728 -5.6327 -1.1050

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