GENERAL INFO

Title: 000019506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -390.338629016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2926 1.1002 0.4206 1.7488

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8821 -61.1297 -59.2832 0.0173 -0.3820 -0.5207

JOB |

Energies

Energy Value Units
SCF Done: -390.338581697 Eh
Zero-point correction 0.243902 Eh
Thermal correction to Energy 0.256302 Eh
Thermal correction to Enthalpy 0.257247 Eh
Thermal correction to Gibbs Free Energy 0.205936 Eh
Sum of electronic and zero-point Energies -390.094680 Eh
Sum of electronic and thermal Energies -390.082279 Eh
Sum of electronic and thermal Enthalpies -390.081335 Eh
Sum of electronic and thermal Free Energies -390.132646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2986 -1.1292 0.3117 1.7489

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8942 -61.2351 -59.2211 -0.0884 0.4085 0.3622

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