GENERAL INFO

Title: 000012242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6524
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: -390.339726560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2801 -1.8143 0.2267 1.8497

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6749 -62.8009 -58.7306 -4.4642 0.5877 0.4876

JOB |

Energies

Energy Value Units
SCF Done: -390.339788017 Eh
Zero-point correction 0.244477 Eh
Thermal correction to Energy 0.256850 Eh
Thermal correction to Enthalpy 0.257794 Eh
Thermal correction to Gibbs Free Energy 0.206355 Eh
Sum of electronic and zero-point Energies -390.095311 Eh
Sum of electronic and thermal Energies -390.082938 Eh
Sum of electronic and thermal Enthalpies -390.081994 Eh
Sum of electronic and thermal Free Energies -390.133433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2968 -1.8247 0.0668 1.8499

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5874 -62.9949 -58.6779 -4.4385 0.1846 0.1452

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