GENERAL INFO

Title: 000102495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81997
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: -429.581148466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7725 1.1810 0.7946 2.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1870 -68.6822 -64.6287 -5.4591 -4.5852 -0.4061

JOB |

Energies

Energy Value Units
SCF Done: -429.581121948 Eh
Zero-point correction 0.273148 Eh
Thermal correction to Energy 0.287012 Eh
Thermal correction to Enthalpy 0.287956 Eh
Thermal correction to Gibbs Free Energy 0.231125 Eh
Sum of electronic and zero-point Energies -429.307974 Eh
Sum of electronic and thermal Energies -429.294110 Eh
Sum of electronic and thermal Enthalpies -429.293166 Eh
Sum of electronic and thermal Free Energies -429.349997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7704 -1.1505 0.8423 2.2732

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2616 -68.6356 -64.6393 -5.2697 4.8086 0.5668

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