GENERAL INFO

Title: 000081861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52669
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: -579.819589656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0931 -1.6474 0.0005 1.6501

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8282 -76.6252 -74.6515 -3.3277 0.1068 0.0097

JOB |

Energies

Energy Value Units
SCF Done: -579.819589026 Eh
Zero-point correction 0.280858 Eh
Thermal correction to Energy 0.297347 Eh
Thermal correction to Enthalpy 0.298292 Eh
Thermal correction to Gibbs Free Energy 0.234027 Eh
Sum of electronic and zero-point Energies -579.538731 Eh
Sum of electronic and thermal Energies -579.522242 Eh
Sum of electronic and thermal Enthalpies -579.521298 Eh
Sum of electronic and thermal Free Energies -579.585562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0873 1.6478 -0.0002 1.6501

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8047 -76.6892 -74.6516 -3.2761 -0.1027 -0.0139

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