GENERAL INFO

Title: 000011685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7018
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: -351.087274835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8120 0.1003 -1.5187 1.7250

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2664 -50.6314 -55.1393 2.6870 -0.0852 -1.6428

JOB |

Energies

Energy Value Units
SCF Done: -351.087258305 Eh
Zero-point correction 0.216238 Eh
Thermal correction to Energy 0.227138 Eh
Thermal correction to Enthalpy 0.228082 Eh
Thermal correction to Gibbs Free Energy 0.181632 Eh
Sum of electronic and zero-point Energies -350.871020 Eh
Sum of electronic and thermal Energies -350.860121 Eh
Sum of electronic and thermal Enthalpies -350.859177 Eh
Sum of electronic and thermal Free Energies -350.905627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7964 -0.1384 1.5243 1.7254

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6318 -50.3041 -55.1065 -2.6160 0.0161 -1.7223

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