GENERAL INFO

Title: /def2SVP/M11 A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321842
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization Minimum
Method(s): RM11
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: -347.529890871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4455 -0.3626 0.0000 1.4903

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1681 -34.7570 -43.8448 1.7000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.529890871 Eh
Zero-point correction 0.151314 Eh
Thermal correction to Energy 0.157803 Eh
Thermal correction to Enthalpy 0.158747 Eh
Thermal correction to Gibbs Free Energy 0.121246 Eh
Sum of electronic and zero-point Energies -347.378577 Eh
Sum of electronic and thermal Energies -347.372088 Eh
Sum of electronic and thermal Enthalpies -347.371144 Eh
Sum of electronic and thermal Free Energies -347.408645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4455 -0.3626 -0.0000 1.4903

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1681 -34.7570 -43.8448 1.7000 -0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License