GENERAL INFO

Title: 000107212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85380
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: -579.845273384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0346 0.6657 -1.8774 2.2446

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4154 -71.4528 -75.4099 -6.7592 -0.8757 2.3323

JOB |

Energies

Energy Value Units
SCF Done: -579.845245596 Eh
Zero-point correction 0.279416 Eh
Thermal correction to Energy 0.295673 Eh
Thermal correction to Enthalpy 0.296618 Eh
Thermal correction to Gibbs Free Energy 0.233814 Eh
Sum of electronic and zero-point Energies -579.565829 Eh
Sum of electronic and thermal Energies -579.549572 Eh
Sum of electronic and thermal Enthalpies -579.548628 Eh
Sum of electronic and thermal Free Energies -579.611431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9787 -1.1623 -1.6517 2.2443

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2796 -73.2264 -73.7155 -6.1537 2.8602 -3.1159

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