GENERAL INFO

Title: 000136394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69658
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: -390.338480710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1063 -2.0081 -0.2367 2.0248

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2769 -65.1315 -57.1750 -1.2467 1.0693 -2.4265

JOB |

Energies

Energy Value Units
SCF Done: -390.338497357 Eh
Zero-point correction 0.244537 Eh
Thermal correction to Energy 0.256948 Eh
Thermal correction to Enthalpy 0.257892 Eh
Thermal correction to Gibbs Free Energy 0.206782 Eh
Sum of electronic and zero-point Energies -390.093960 Eh
Sum of electronic and thermal Energies -390.081549 Eh
Sum of electronic and thermal Enthalpies -390.080605 Eh
Sum of electronic and thermal Free Energies -390.131716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1020 -2.0054 -0.2610 2.0249

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2899 -65.1785 -57.2180 -1.2449 1.0485 -2.5352

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