GENERAL INFO

Title: 000024982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 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: -700.965928544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7946 2.7377 -1.2989 3.1327

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4219 -117.1954 -100.4906 -3.2766 3.9267 3.1076

JOB |

Energies

Energy Value Units
SCF Done: -700.965940846 Eh
Zero-point correction 0.416111 Eh
Thermal correction to Energy 0.437616 Eh
Thermal correction to Enthalpy 0.438561 Eh
Thermal correction to Gibbs Free Energy 0.362308 Eh
Sum of electronic and zero-point Energies -700.549830 Eh
Sum of electronic and thermal Energies -700.528324 Eh
Sum of electronic and thermal Enthalpies -700.527380 Eh
Sum of electronic and thermal Free Energies -700.603633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8867 -2.5048 1.6603 3.1332

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4726 -115.5052 -102.0336 3.4097 -4.7917 4.8774

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