GENERAL INFO

Title: 000100226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -426.215922290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8308 -3.8515 -0.9848 4.3767

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0260 -57.3052 -58.0623 -11.0735 -2.3075 0.2670

JOB |

Energies

Energy Value Units
SCF Done: -426.215914648 Eh
Zero-point correction 0.221851 Eh
Thermal correction to Energy 0.233369 Eh
Thermal correction to Enthalpy 0.234314 Eh
Thermal correction to Gibbs Free Energy 0.185942 Eh
Sum of electronic and zero-point Energies -425.994064 Eh
Sum of electronic and thermal Energies -425.982545 Eh
Sum of electronic and thermal Enthalpies -425.981601 Eh
Sum of electronic and thermal Free Energies -426.029973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7944 3.8191 1.1621 4.3767

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8293 -57.4026 -58.2464 10.9820 2.8395 -0.0866

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