GENERAL INFO

Title: 000007821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5811
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: -390.325725391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1300 0.2819 -0.3623 2.1789

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1617 -58.8894 -55.9220 -1.1608 -0.7452 -1.2488

JOB |

Energies

Energy Value Units
SCF Done: -390.325697174 Eh
Zero-point correction 0.245242 Eh
Thermal correction to Energy 0.257524 Eh
Thermal correction to Enthalpy 0.258469 Eh
Thermal correction to Gibbs Free Energy 0.205285 Eh
Sum of electronic and zero-point Energies -390.080455 Eh
Sum of electronic and thermal Energies -390.068173 Eh
Sum of electronic and thermal Enthalpies -390.067229 Eh
Sum of electronic and thermal Free Energies -390.120413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1482 0.0956 -0.3533 2.1791

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4441 -59.2451 -56.4120 -2.8722 0.8693 1.8413

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