GENERAL INFO

Title: 000251037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O5
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: -767.032976719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4776 1.2610 -1.5045 2.0204

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0104 -86.6533 -91.7121 -0.7681 -8.9090 0.7601

JOB |

Energies

Energy Value Units
SCF Done: -767.032971966 Eh
Zero-point correction 0.272142 Eh
Thermal correction to Energy 0.289677 Eh
Thermal correction to Enthalpy 0.290621 Eh
Thermal correction to Gibbs Free Energy 0.224453 Eh
Sum of electronic and zero-point Energies -766.760829 Eh
Sum of electronic and thermal Energies -766.743295 Eh
Sum of electronic and thermal Enthalpies -766.742351 Eh
Sum of electronic and thermal Free Energies -766.808519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4688 -1.8821 0.5658 2.0204

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2554 -88.3351 -89.1147 -4.3274 7.9043 2.2419

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