GENERAL INFO

Title: 000121738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 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: -699.809279381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6196 -1.6957 -0.4110 1.8516

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8449 -108.6084 -99.9361 3.6852 1.4121 -1.4870

JOB |

Energies

Energy Value Units
SCF Done: -699.809298127 Eh
Zero-point correction 0.393895 Eh
Thermal correction to Energy 0.415313 Eh
Thermal correction to Enthalpy 0.416258 Eh
Thermal correction to Gibbs Free Energy 0.339493 Eh
Sum of electronic and zero-point Energies -699.415403 Eh
Sum of electronic and thermal Energies -699.393985 Eh
Sum of electronic and thermal Enthalpies -699.393040 Eh
Sum of electronic and thermal Free Energies -699.469805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6169 1.6566 -0.5512 1.8516

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8090 -108.3206 -100.2532 3.6416 -1.7361 2.2050

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