GENERAL INFO

Title: /base-driven_skeletal_rearrangements_/anion9 9_anion_D
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275239
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: -653.734878141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1290 -8.6566 2.1940 9.1806

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9483 -111.0423 -95.9323 -1.8956 3.1679 6.1516

JOB |

Energies

Energy Value Units
SCF Done: -653.734878141 Eh
Zero-point correction 0.246507 Eh
Thermal correction to Energy 0.261254 Eh
Thermal correction to Enthalpy 0.262199 Eh
Thermal correction to Gibbs Free Energy 0.206196 Eh
Sum of electronic and zero-point Energies -653.488371 Eh
Sum of electronic and thermal Energies -653.473624 Eh
Sum of electronic and thermal Enthalpies -653.472680 Eh
Sum of electronic and thermal Free Energies -653.528682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1290 -8.6566 2.1940 9.1806

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9483 -111.0423 -95.9323 -1.8956 3.1679 6.1516

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