GENERAL INFO

Title: 000231547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16O2
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: -426.202069578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1717 -0.4546 -0.0156 0.4862

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6473 -61.9945 -54.5841 -9.7326 -7.1870 -2.6497

JOB |

Energies

Energy Value Units
SCF Done: -426.202064722 Eh
Zero-point correction 0.221381 Eh
Thermal correction to Energy 0.233606 Eh
Thermal correction to Enthalpy 0.234550 Eh
Thermal correction to Gibbs Free Energy 0.182335 Eh
Sum of electronic and zero-point Energies -425.980684 Eh
Sum of electronic and thermal Energies -425.968459 Eh
Sum of electronic and thermal Enthalpies -425.967515 Eh
Sum of electronic and thermal Free Energies -426.019730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1644 0.4545 -0.0532 0.4862

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1735 -61.7881 -55.2572 -9.0094 7.8824 3.4362

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