GENERAL INFO

Title: 000106808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 O 1
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: -581.771233028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8958 -0.4031 0.3160 4.9225

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8911 -86.4204 -83.3899 -0.2617 0.5392 -0.3770

JOB |

Energies

Energy Value Units
SCF Done: -581.771186866 Eh
Zero-point correction 0.294953 Eh
Thermal correction to Energy 0.310542 Eh
Thermal correction to Enthalpy 0.311486 Eh
Thermal correction to Gibbs Free Energy 0.252124 Eh
Sum of electronic and zero-point Energies -581.476234 Eh
Sum of electronic and thermal Energies -581.460645 Eh
Sum of electronic and thermal Enthalpies -581.459701 Eh
Sum of electronic and thermal Free Energies -581.519062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8931 -0.4662 -0.2677 4.9225

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3098 -86.4433 -83.4211 -0.2473 0.7161 0.4492

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