GENERAL INFO

Title: 000219213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129068
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: -652.672039374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7250 -2.3907 -0.2248 2.9567

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0646 -78.2603 -84.2403 9.8115 0.2874 -0.8852

JOB |

Energies

Energy Value Units
SCF Done: -652.671940685 Eh
Zero-point correction 0.241956 Eh
Thermal correction to Energy 0.256429 Eh
Thermal correction to Enthalpy 0.257373 Eh
Thermal correction to Gibbs Free Energy 0.201037 Eh
Sum of electronic and zero-point Energies -652.429984 Eh
Sum of electronic and thermal Energies -652.415512 Eh
Sum of electronic and thermal Enthalpies -652.414567 Eh
Sum of electronic and thermal Free Energies -652.470904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0905 -2.6762 0.6224 2.9561

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9412 -83.9130 -84.2117 5.2275 -2.5440 0.3079

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