GENERAL INFO

Title: 000225948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20O7
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: -1032.69475147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3551 3.3391 3.1542 4.6070

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4581 -121.1105 -102.0563 -19.6768 5.8905 -11.1988

JOB |

Energies

Energy Value Units
SCF Done: -1032.69467118 Eh
Zero-point correction 0.317737 Eh
Thermal correction to Energy 0.341786 Eh
Thermal correction to Enthalpy 0.342730 Eh
Thermal correction to Gibbs Free Energy 0.258317 Eh
Sum of electronic and zero-point Energies -1032.376934 Eh
Sum of electronic and thermal Energies -1032.352885 Eh
Sum of electronic and thermal Enthalpies -1032.351941 Eh
Sum of electronic and thermal Free Energies -1032.436354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2542 0.5786 -4.5636 4.6071

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2311 -116.0084 -130.6161 -2.6996 -2.3704 -12.1114

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