GENERAL INFO

Title: 1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322090
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: -424.210660434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5345 1.7857 0.9882 4.9726

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.3950 -49.0109 -48.5335 1.5427 1.3013 1.3684

JOB |

Energies

Energy Value Units
SCF Done: -424.210660434 Eh
Zero-point correction 0.182664 Eh
Thermal correction to Energy 0.190812 Eh
Thermal correction to Enthalpy 0.191756 Eh
Thermal correction to Gibbs Free Energy 0.150504 Eh
Sum of electronic and zero-point Energies -424.027996 Eh
Sum of electronic and thermal Energies -424.019848 Eh
Sum of electronic and thermal Enthalpies -424.018904 Eh
Sum of electronic and thermal Free Energies -424.060156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5345 1.7857 0.9882 4.9726

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.3950 -49.0109 -48.5335 1.5427 1.3013 1.3684

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