GENERAL INFO

Title: 000123543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91238
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: -390.327524482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4825 0.4611 0.7851 1.7398

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3527 -54.5067 -58.7161 3.5149 -0.0434 3.4835

JOB |

Energies

Energy Value Units
SCF Done: -390.327452408 Eh
Zero-point correction 0.245388 Eh
Thermal correction to Energy 0.257808 Eh
Thermal correction to Enthalpy 0.258752 Eh
Thermal correction to Gibbs Free Energy 0.206312 Eh
Sum of electronic and zero-point Energies -390.082065 Eh
Sum of electronic and thermal Energies -390.069644 Eh
Sum of electronic and thermal Enthalpies -390.068700 Eh
Sum of electronic and thermal Free Energies -390.121140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4581 0.5303 -0.7872 1.7398

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7040 -54.1912 -58.7058 -3.1833 -0.2267 -3.5042

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