GENERAL INFO

Title: 000143920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77572
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: -426.202663938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5093 0.2585 -0.2638 0.6291

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0365 -58.3353 -57.5816 1.1094 -0.2970 4.4759

JOB |

Energies

Energy Value Units
SCF Done: -426.202707784 Eh
Zero-point correction 0.220040 Eh
Thermal correction to Energy 0.232294 Eh
Thermal correction to Enthalpy 0.233238 Eh
Thermal correction to Gibbs Free Energy 0.183080 Eh
Sum of electronic and zero-point Energies -425.982668 Eh
Sum of electronic and thermal Energies -425.970414 Eh
Sum of electronic and thermal Enthalpies -425.969470 Eh
Sum of electronic and thermal Free Energies -426.019628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4960 -0.2181 0.3199 0.6292

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1623 -56.1991 -59.5911 -1.2398 0.7924 4.1350

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