GENERAL INFO

Title: 000249532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18O3
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: -578.697723867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3217 1.7432 2.4005 3.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2117 -75.3350 -78.5564 1.1028 4.0463 -4.9564

JOB |

Energies

Energy Value Units
SCF Done: -578.697688420 Eh
Zero-point correction 0.259083 Eh
Thermal correction to Energy 0.274225 Eh
Thermal correction to Enthalpy 0.275169 Eh
Thermal correction to Gibbs Free Energy 0.216351 Eh
Sum of electronic and zero-point Energies -578.438606 Eh
Sum of electronic and thermal Energies -578.423463 Eh
Sum of electronic and thermal Enthalpies -578.422519 Eh
Sum of electronic and thermal Free Energies -578.481337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9041 -0.3550 -2.3734 3.7673

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3917 -70.8380 -78.3316 -3.4592 6.3601 0.7883

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