GENERAL INFO

Title: 000223545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O2
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: -655.777751764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7403 0.2645 -0.8422 1.1521

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8887 -85.9592 -91.1675 0.8209 -6.4541 -1.7238

JOB |

Energies

Energy Value Units
SCF Done: -655.777677136 Eh
Zero-point correction 0.278916 Eh
Thermal correction to Energy 0.294457 Eh
Thermal correction to Enthalpy 0.295401 Eh
Thermal correction to Gibbs Free Energy 0.235215 Eh
Sum of electronic and zero-point Energies -655.498761 Eh
Sum of electronic and thermal Energies -655.483220 Eh
Sum of electronic and thermal Enthalpies -655.482276 Eh
Sum of electronic and thermal Free Energies -655.542462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7768 0.2402 -0.8158 1.1518

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1426 -85.8605 -90.6571 0.5043 -6.1617 -2.0097

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