GENERAL INFO

Title: 000262849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18O
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: -390.330481904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8150 -0.3330 1.2879 2.2503

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5577 -58.3171 -57.9880 -2.2183 6.3972 -1.5655

JOB |

Energies

Energy Value Units
SCF Done: -390.330479731 Eh
Zero-point correction 0.244764 Eh
Thermal correction to Energy 0.257119 Eh
Thermal correction to Enthalpy 0.258063 Eh
Thermal correction to Gibbs Free Energy 0.206616 Eh
Sum of electronic and zero-point Energies -390.085716 Eh
Sum of electronic and thermal Energies -390.073360 Eh
Sum of electronic and thermal Enthalpies -390.072416 Eh
Sum of electronic and thermal Free Energies -390.123863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8025 0.3958 1.2879 2.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3930 -58.2582 -58.2136 -2.5797 -6.4440 1.4925

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