GENERAL INFO

Title: /def2SVP/M062X A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321907
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
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: 1 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -347.610461792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4033 -0.3343 -0.0000 1.4426

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4713 -35.2526 -44.0665 1.7343 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.610461792 Eh
Zero-point correction 0.152414 Eh
Thermal correction to Energy 0.158837 Eh
Thermal correction to Enthalpy 0.159781 Eh
Thermal correction to Gibbs Free Energy 0.122397 Eh
Sum of electronic and zero-point Energies -347.458048 Eh
Sum of electronic and thermal Energies -347.451625 Eh
Sum of electronic and thermal Enthalpies -347.450680 Eh
Sum of electronic and thermal Free Energies -347.488065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4034 -0.3343 -0.0000 1.4426

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4713 -35.2526 -44.0665 1.7343 -0.0000 -0.0000

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