GENERAL INFO

Title: 000103783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83485
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: -652.667050195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5271 1.4984 -0.1591 2.1453

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4078 -75.5116 -80.2222 2.3654 -4.1730 1.7714

JOB |

Energies

Energy Value Units
SCF Done: -652.667042205 Eh
Zero-point correction 0.240362 Eh
Thermal correction to Energy 0.255644 Eh
Thermal correction to Enthalpy 0.256588 Eh
Thermal correction to Gibbs Free Energy 0.197297 Eh
Sum of electronic and zero-point Energies -652.426680 Eh
Sum of electronic and thermal Energies -652.411398 Eh
Sum of electronic and thermal Enthalpies -652.410454 Eh
Sum of electronic and thermal Free Energies -652.469745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5305 -1.3932 -0.5644 2.1452

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2022 -74.9483 -80.9965 1.1642 4.6416 -0.4013

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