GENERAL INFO

Title: 000208866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -767.047764615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8998 2.0364 0.2138 2.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1054 -101.0170 -87.5372 -21.3194 -1.0176 -0.2250

JOB |

Energies

Energy Value Units
SCF Done: -767.047755490 Eh
Zero-point correction 0.272866 Eh
Thermal correction to Energy 0.291435 Eh
Thermal correction to Enthalpy 0.292379 Eh
Thermal correction to Gibbs Free Energy 0.218560 Eh
Sum of electronic and zero-point Energies -766.774890 Eh
Sum of electronic and thermal Energies -766.756320 Eh
Sum of electronic and thermal Enthalpies -766.755376 Eh
Sum of electronic and thermal Free Energies -766.829196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9138 -2.0367 0.1385 2.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9662 -101.3632 -87.5401 -20.9709 0.2225 -0.3611

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