GENERAL INFO

Title: /def2SVP/B1LYP A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321768
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization Minimum
Method(s): RB1LYP
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: -347.570199863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3128 -0.3383 -0.0000 1.3557

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7709 -35.7111 -43.8847 1.5814 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.570199863 Eh
Zero-point correction 0.151264 Eh
Thermal correction to Energy 0.157871 Eh
Thermal correction to Enthalpy 0.158815 Eh
Thermal correction to Gibbs Free Energy 0.121028 Eh
Sum of electronic and zero-point Energies -347.418936 Eh
Sum of electronic and thermal Energies -347.412329 Eh
Sum of electronic and thermal Enthalpies -347.411385 Eh
Sum of electronic and thermal Free Energies -347.449172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3128 -0.3383 0.0000 1.3557

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7709 -35.7111 -43.8847 1.5814 -0.0000 0.0000

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