GENERAL INFO

Title: INT
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322079
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C9H11O
Calculation type: Geometry optimization Minimum
Method(s): RCAM-B3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -424.208718303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0272 1.1684 -0.3598 2.3673

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.6094 -46.0758 -46.9266 -2.2586 0.1397 3.4995

JOB |

Energies

Energy Value Units
SCF Done: -424.208718303 Eh
Zero-point correction 0.177235 Eh
Thermal correction to Energy 0.187779 Eh
Thermal correction to Enthalpy 0.188723 Eh
Thermal correction to Gibbs Free Energy 0.141138 Eh
Sum of electronic and zero-point Energies -424.031483 Eh
Sum of electronic and thermal Energies -424.020939 Eh
Sum of electronic and thermal Enthalpies -424.019995 Eh
Sum of electronic and thermal Free Energies -424.067580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0272 1.1684 -0.3598 2.3673

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.6094 -46.0758 -46.9266 -2.2586 0.1397 3.4995

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