GENERAL INFO

Title: 000026989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18780
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: -390.333644534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2794 -1.3413 0.3703 1.8903

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8789 -59.1325 -57.9202 1.6586 2.2353 2.9413

JOB |

Energies

Energy Value Units
SCF Done: -390.333660419 Eh
Zero-point correction 0.245206 Eh
Thermal correction to Energy 0.257532 Eh
Thermal correction to Enthalpy 0.258476 Eh
Thermal correction to Gibbs Free Energy 0.207110 Eh
Sum of electronic and zero-point Energies -390.088455 Eh
Sum of electronic and thermal Energies -390.076128 Eh
Sum of electronic and thermal Enthalpies -390.075184 Eh
Sum of electronic and thermal Free Energies -390.126551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2710 -1.3418 -0.3964 1.8903

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9679 -58.9207 -58.0579 -1.6927 2.1439 -3.0345

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