GENERAL INFO

Title: 000089274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -389.118191436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9889 -0.8124 0.6924 2.2573

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7933 -58.8120 -56.2743 1.8299 1.0224 0.8803

JOB |

Energies

Energy Value Units
SCF Done: -389.118192891 Eh
Zero-point correction 0.221459 Eh
Thermal correction to Energy 0.233590 Eh
Thermal correction to Enthalpy 0.234534 Eh
Thermal correction to Gibbs Free Energy 0.182836 Eh
Sum of electronic and zero-point Energies -388.896734 Eh
Sum of electronic and thermal Energies -388.884603 Eh
Sum of electronic and thermal Enthalpies -388.883658 Eh
Sum of electronic and thermal Free Energies -388.935357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9913 -0.7882 0.7134 2.2573

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5389 -58.7580 -56.3094 1.8237 1.0329 0.9421

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