GENERAL INFO

Title: /HP HP_Reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328051
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C13H8O2
Calculation type: Geometry optimization Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: Version=ES64L-G16RevC.01

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -650.662993508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3876 4.4436 0.0000 4.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5825 -88.0762 -89.7751 -1.6092 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -650.662993508 Eh
Zero-point correction 0.176040 Eh
Thermal correction to Energy 0.185997 Eh
Thermal correction to Enthalpy 0.186942 Eh
Thermal correction to Gibbs Free Energy 0.140721 Eh
Sum of electronic and zero-point Energies -650.486954 Eh
Sum of electronic and thermal Energies -650.476996 Eh
Sum of electronic and thermal Enthalpies -650.476052 Eh
Sum of electronic and thermal Free Energies -650.522273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3877 4.4436 0.0000 4.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5825 -88.0761 -89.7751 -1.6092 0.0000 0.0000

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