GENERAL INFO

Title: 000251070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155320
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: -652.641187432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8648 -1.7581 -1.4288 2.4250

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0854 -75.2206 -80.9889 2.8640 -0.8725 -0.3858

JOB |

Energies

Energy Value Units
SCF Done: -652.641159164 Eh
Zero-point correction 0.240151 Eh
Thermal correction to Energy 0.256420 Eh
Thermal correction to Enthalpy 0.257364 Eh
Thermal correction to Gibbs Free Energy 0.194352 Eh
Sum of electronic and zero-point Energies -652.401008 Eh
Sum of electronic and thermal Energies -652.384739 Eh
Sum of electronic and thermal Enthalpies -652.383795 Eh
Sum of electronic and thermal Free Energies -652.446807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3008 1.6666 -1.1880 2.4251

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9772 -70.7257 -81.1281 -4.5646 1.6531 -0.5369

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