GENERAL INFO

Title: 000142470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76360
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: -429.588001018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0061 1.7856 -0.1457 1.7915

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6982 -69.0047 -62.8471 0.1812 -0.0769 2.8423

JOB |

Energies

Energy Value Units
SCF Done: -429.588035929 Eh
Zero-point correction 0.272650 Eh
Thermal correction to Energy 0.286444 Eh
Thermal correction to Enthalpy 0.287389 Eh
Thermal correction to Gibbs Free Energy 0.231926 Eh
Sum of electronic and zero-point Energies -429.315385 Eh
Sum of electronic and thermal Energies -429.301592 Eh
Sum of electronic and thermal Enthalpies -429.300647 Eh
Sum of electronic and thermal Free Energies -429.356110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0080 -1.6234 -0.7572 1.7913

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6973 -66.4299 -65.4344 0.1585 0.1002 -4.1581

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