GENERAL INFO

Title: 000110372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: -659.336262292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5296 -0.4901 -1.5705 2.2464

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3102 -90.2458 -96.6686 7.4644 9.0180 -4.3260

JOB |

Energies

Energy Value Units
SCF Done: -659.336235825 Eh
Zero-point correction 0.342765 Eh
Thermal correction to Energy 0.361588 Eh
Thermal correction to Enthalpy 0.362532 Eh
Thermal correction to Gibbs Free Energy 0.290953 Eh
Sum of electronic and zero-point Energies -658.993470 Eh
Sum of electronic and thermal Energies -658.974648 Eh
Sum of electronic and thermal Enthalpies -658.973703 Eh
Sum of electronic and thermal Free Energies -659.045283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5698 0.0621 -1.6058 2.2465

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5003 -88.4750 -97.6276 4.9577 -10.7552 2.0484

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