GENERAL INFO

Title: 000170752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 4
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: -652.577359816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7990 -1.0245 -3.0992 3.7270

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6774 -71.4573 -78.7961 -0.2069 3.4836 -1.9817

JOB |

Energies

Energy Value Units
SCF Done: -652.577356739 Eh
Zero-point correction 0.238978 Eh
Thermal correction to Energy 0.254989 Eh
Thermal correction to Enthalpy 0.255933 Eh
Thermal correction to Gibbs Free Energy 0.191829 Eh
Sum of electronic and zero-point Energies -652.338379 Eh
Sum of electronic and thermal Energies -652.322368 Eh
Sum of electronic and thermal Enthalpies -652.321424 Eh
Sum of electronic and thermal Free Energies -652.385527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6705 2.2647 -2.4440 3.7272

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9220 -74.5198 -76.2648 1.5193 -3.4323 4.3250

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