GENERAL INFO

Title: 000140543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72632
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: -429.586820485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0334 -1.6810 -0.8323 1.8761

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1747 -70.6852 -62.6313 1.1949 0.2533 -2.0751

JOB |

Energies

Energy Value Units
SCF Done: -429.586879382 Eh
Zero-point correction 0.271994 Eh
Thermal correction to Energy 0.285790 Eh
Thermal correction to Enthalpy 0.286735 Eh
Thermal correction to Gibbs Free Energy 0.232382 Eh
Sum of electronic and zero-point Energies -429.314885 Eh
Sum of electronic and thermal Energies -429.301089 Eh
Sum of electronic and thermal Enthalpies -429.300145 Eh
Sum of electronic and thermal Free Energies -429.354498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0117 -1.5522 1.0534 1.8760

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1549 -69.9900 -63.4369 -1.1057 0.4809 3.1689

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