GENERAL INFO

Title: 000247922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O4
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: -652.665008763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0125 0.0230 -1.0941 1.0945

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8690 -83.0062 -78.6958 11.3267 0.1645 -0.1458

JOB |

Energies

Energy Value Units
SCF Done: -652.665047115 Eh
Zero-point correction 0.241069 Eh
Thermal correction to Energy 0.256374 Eh
Thermal correction to Enthalpy 0.257318 Eh
Thermal correction to Gibbs Free Energy 0.197006 Eh
Sum of electronic and zero-point Energies -652.423978 Eh
Sum of electronic and thermal Energies -652.408673 Eh
Sum of electronic and thermal Enthalpies -652.407729 Eh
Sum of electronic and thermal Free Energies -652.468041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0038 0.0099 -1.0945 1.0945

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8182 -86.0629 -78.6505 9.8594 0.0482 -0.0231

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