GENERAL INFO

Title: 13_protonated
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305424
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C7H9O
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -346.764034280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5713 0.0007 -1.5460 7.7275

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.8601 -37.4582 -43.5931 -0.0020 4.1554 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -346.764034280 Eh
Zero-point correction 0.145401 Eh
Thermal correction to Energy 0.152556 Eh
Thermal correction to Enthalpy 0.153500 Eh
Thermal correction to Gibbs Free Energy 0.113723 Eh
Sum of electronic and zero-point Energies -346.618633 Eh
Sum of electronic and thermal Energies -346.611478 Eh
Sum of electronic and thermal Enthalpies -346.610534 Eh
Sum of electronic and thermal Free Energies -346.650311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5713 0.0007 -1.5460 7.7275

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.8601 -37.4582 -43.5931 -0.0020 4.1554 -0.0003

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