GENERAL INFO

Title: 000142635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 O 3
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: -579.848341530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4777 -2.8777 -0.0226 3.2350

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7554 -74.6954 -78.0126 -1.5376 0.7859 0.4222

JOB |

Energies

Energy Value Units
SCF Done: -579.848362481 Eh
Zero-point correction 0.279405 Eh
Thermal correction to Energy 0.295634 Eh
Thermal correction to Enthalpy 0.296579 Eh
Thermal correction to Gibbs Free Energy 0.233796 Eh
Sum of electronic and zero-point Energies -579.568958 Eh
Sum of electronic and thermal Energies -579.552728 Eh
Sum of electronic and thermal Enthalpies -579.551784 Eh
Sum of electronic and thermal Free Energies -579.614567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4096 2.6246 -1.2613 3.2352

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9097 -75.8060 -77.2942 -1.9184 -0.0853 -1.2818

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