GENERAL INFO

Title: 000081894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 2
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: -655.775235815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0633 0.3518 1.4684 1.5113

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5750 -88.8523 -89.6136 -0.0455 2.1647 -3.1298

JOB |

Energies

Energy Value Units
SCF Done: -655.775236029 Eh
Zero-point correction 0.279553 Eh
Thermal correction to Energy 0.294671 Eh
Thermal correction to Enthalpy 0.295615 Eh
Thermal correction to Gibbs Free Energy 0.233979 Eh
Sum of electronic and zero-point Energies -655.495683 Eh
Sum of electronic and thermal Energies -655.480566 Eh
Sum of electronic and thermal Enthalpies -655.479621 Eh
Sum of electronic and thermal Free Energies -655.541257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0650 -0.7712 -1.2980 1.5112

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5659 -85.9875 -92.4131 1.3804 1.1658 -0.2397

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