GENERAL INFO

Title: 000222471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O2
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: -654.569317612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1797 -1.2625 1.4159 2.2339

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3406 -94.7241 -88.1436 -3.7610 -3.0504 4.4910

JOB |

Energies

Energy Value Units
SCF Done: -654.569309540 Eh
Zero-point correction 0.256730 Eh
Thermal correction to Energy 0.271912 Eh
Thermal correction to Enthalpy 0.272856 Eh
Thermal correction to Gibbs Free Energy 0.212164 Eh
Sum of electronic and zero-point Energies -654.312580 Eh
Sum of electronic and thermal Energies -654.297398 Eh
Sum of electronic and thermal Enthalpies -654.296453 Eh
Sum of electronic and thermal Free Energies -654.357146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1406 1.5336 1.1567 2.2341

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1084 -96.9293 -86.8843 -2.4256 2.9160 -1.8684

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