GENERAL INFO

Title: 000043964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -429.579466546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3547 0.9436 1.0537 1.4582

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1774 -64.5044 -65.4098 0.9521 0.2147 0.2167

JOB |

Energies

Energy Value Units
SCF Done: -429.579465139 Eh
Zero-point correction 0.272626 Eh
Thermal correction to Energy 0.286599 Eh
Thermal correction to Enthalpy 0.287543 Eh
Thermal correction to Gibbs Free Energy 0.230800 Eh
Sum of electronic and zero-point Energies -429.306839 Eh
Sum of electronic and thermal Energies -429.292866 Eh
Sum of electronic and thermal Enthalpies -429.291922 Eh
Sum of electronic and thermal Free Energies -429.348665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3168 0.9483 1.0618 1.4584

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1078 -64.6480 -65.3542 0.9112 0.2511 0.2083

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