GENERAL INFO

Title: 000260934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158785
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: -652.665951544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2073 -1.2472 -0.3610 1.3148

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8473 -74.0026 -83.7246 1.6045 -3.3485 8.0374

JOB |

Energies

Energy Value Units
SCF Done: -652.665849934 Eh
Zero-point correction 0.241253 Eh
Thermal correction to Energy 0.256626 Eh
Thermal correction to Enthalpy 0.257570 Eh
Thermal correction to Gibbs Free Energy 0.194996 Eh
Sum of electronic and zero-point Energies -652.424597 Eh
Sum of electronic and thermal Energies -652.409224 Eh
Sum of electronic and thermal Enthalpies -652.408280 Eh
Sum of electronic and thermal Free Energies -652.470854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5947 -1.1364 -0.2886 1.3146

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3241 -75.3946 -84.8786 1.6942 2.6163 7.7980

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