GENERAL INFO

Title: 000139094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71548
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: -429.581965317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2237 -1.3844 0.0356 1.4028

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9118 -66.6852 -64.7626 -2.0179 0.0516 0.0561

JOB |

Energies

Energy Value Units
SCF Done: -429.581969328 Eh
Zero-point correction 0.271862 Eh
Thermal correction to Energy 0.285880 Eh
Thermal correction to Enthalpy 0.286824 Eh
Thermal correction to Gibbs Free Energy 0.230978 Eh
Sum of electronic and zero-point Energies -429.310107 Eh
Sum of electronic and thermal Energies -429.296090 Eh
Sum of electronic and thermal Enthalpies -429.295145 Eh
Sum of electronic and thermal Free Energies -429.350992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2481 -1.3806 0.0157 1.4028

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8327 -66.8852 -64.7612 -1.9480 0.0237 0.0250

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