GENERAL INFO

Title: 000079508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -764.560388311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0096 -3.8134 0.0706 3.8140

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9964 -87.5219 -88.4024 0.0175 -0.7633 -0.0938

JOB |

Energies

Energy Value Units
SCF Done: -764.560397553 Eh
Zero-point correction 0.225157 Eh
Thermal correction to Energy 0.241736 Eh
Thermal correction to Enthalpy 0.242680 Eh
Thermal correction to Gibbs Free Energy 0.177265 Eh
Sum of electronic and zero-point Energies -764.335241 Eh
Sum of electronic and thermal Energies -764.318662 Eh
Sum of electronic and thermal Enthalpies -764.317718 Eh
Sum of electronic and thermal Free Energies -764.383132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0116 3.8085 -0.2054 3.8140

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0452 -88.8746 -88.3646 -0.0294 -1.4712 0.1104

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