GENERAL INFO

Title: /def2SVP/X3LYP A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321925
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization Minimum
Method(s): RX3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -347.597085146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2641 -0.3207 -0.0000 1.3042

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7085 -35.6908 -43.8208 1.6393 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.597085146 Eh
Zero-point correction 0.150754 Eh
Thermal correction to Energy 0.157377 Eh
Thermal correction to Enthalpy 0.158321 Eh
Thermal correction to Gibbs Free Energy 0.120519 Eh
Sum of electronic and zero-point Energies -347.446332 Eh
Sum of electronic and thermal Energies -347.439708 Eh
Sum of electronic and thermal Enthalpies -347.438764 Eh
Sum of electronic and thermal Free Energies -347.476566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2641 -0.3207 -0.0000 1.3042

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7085 -35.6908 -43.8208 1.6393 -0.0000 0.0000

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