GENERAL INFO

Title: 000228653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142211
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: -655.778176360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8609 -1.7072 -0.3287 1.9401

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8675 -92.2451 -88.4646 0.8015 3.0279 -1.9413

JOB |

Energies

Energy Value Units
SCF Done: -655.778144286 Eh
Zero-point correction 0.278736 Eh
Thermal correction to Energy 0.293958 Eh
Thermal correction to Enthalpy 0.294902 Eh
Thermal correction to Gibbs Free Energy 0.233933 Eh
Sum of electronic and zero-point Energies -655.499408 Eh
Sum of electronic and thermal Energies -655.484186 Eh
Sum of electronic and thermal Enthalpies -655.483242 Eh
Sum of electronic and thermal Free Energies -655.544211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5683 1.5508 1.0177 1.9400

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4645 -89.6921 -90.5583 -0.7810 -3.3165 -2.0115

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