GENERAL INFO

Title: 000137240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 O 1
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: -351.077604034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1289 1.1709 0.9515 1.5143

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9011 -52.8845 -52.0886 -0.6884 -0.9321 -0.5918

JOB |

Energies

Energy Value Units
SCF Done: -351.077608509 Eh
Zero-point correction 0.216918 Eh
Thermal correction to Energy 0.228064 Eh
Thermal correction to Enthalpy 0.229008 Eh
Thermal correction to Gibbs Free Energy 0.179855 Eh
Sum of electronic and zero-point Energies -350.860690 Eh
Sum of electronic and thermal Energies -350.849545 Eh
Sum of electronic and thermal Enthalpies -350.848600 Eh
Sum of electronic and thermal Free Energies -350.897753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1568 1.2157 0.8890 1.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8784 -53.0949 -51.9564 -0.6167 -0.9309 -0.5727

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