GENERAL INFO

Title: /base-driven_skeletal_rearrangements_/anion9 9_anion_E
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275238
Program: Gaussian 16 ES64L-G16RevA.03
Author: Guo, Wentao
Formula: C13H15O2
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
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: -653.761511354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3153 7.9159 -0.1595 7.9238

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7773 -111.7505 -94.0903 -5.1895 4.6843 -0.5978

JOB |

Energies

Energy Value Units
SCF Done: -653.761511354 Eh
Zero-point correction 0.246122 Eh
Thermal correction to Energy 0.261368 Eh
Thermal correction to Enthalpy 0.262312 Eh
Thermal correction to Gibbs Free Energy 0.204086 Eh
Sum of electronic and zero-point Energies -653.515389 Eh
Sum of electronic and thermal Energies -653.500144 Eh
Sum of electronic and thermal Enthalpies -653.499200 Eh
Sum of electronic and thermal Free Energies -653.557425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3153 7.9159 -0.1595 7.9238

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7773 -111.7505 -94.0903 -5.1895 4.6843 -0.5978

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