GENERAL INFO

Title: 000081576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 O 5
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: -765.852890098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1430 -1.1246 3.2254 3.6020

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3649 -87.6009 -99.0485 3.9992 -3.7418 -3.1099

JOB |

Energies

Energy Value Units
SCF Done: -765.852908766 Eh
Zero-point correction 0.248916 Eh
Thermal correction to Energy 0.267040 Eh
Thermal correction to Enthalpy 0.267984 Eh
Thermal correction to Gibbs Free Energy 0.197233 Eh
Sum of electronic and zero-point Energies -765.603992 Eh
Sum of electronic and thermal Energies -765.585869 Eh
Sum of electronic and thermal Enthalpies -765.584925 Eh
Sum of electronic and thermal Free Energies -765.655676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1768 1.8228 2.8749 3.6018

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1208 -96.6137 -89.1619 -1.8584 -4.9523 -3.5883

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