GENERAL INFO

Title: 000256999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -653.378066363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6268 4.3460 2.2667 4.9415

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8775 -92.4714 -89.2897 -5.6320 -4.8146 0.7450

JOB |

Energies

Energy Value Units
SCF Done: -653.378098857 Eh
Zero-point correction 0.234800 Eh
Thermal correction to Energy 0.248497 Eh
Thermal correction to Enthalpy 0.249442 Eh
Thermal correction to Gibbs Free Energy 0.194127 Eh
Sum of electronic and zero-point Energies -653.143299 Eh
Sum of electronic and thermal Energies -653.129602 Eh
Sum of electronic and thermal Enthalpies -653.128657 Eh
Sum of electronic and thermal Free Energies -653.183972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4841 -4.9147 0.1688 4.9414

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4024 -90.2102 -90.7535 6.9540 0.6246 1.2561

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