GENERAL INFO

Title: 000298310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O7
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: -1030.27835265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1447 -2.9059 -0.1405 5.0639

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3194 -114.3162 -125.5333 -1.5178 2.5349 0.1020

JOB |

Energies

Energy Value Units
SCF Done: -1030.27836504 Eh
Zero-point correction 0.276350 Eh
Thermal correction to Energy 0.296338 Eh
Thermal correction to Enthalpy 0.297282 Eh
Thermal correction to Gibbs Free Energy 0.226871 Eh
Sum of electronic and zero-point Energies -1030.002015 Eh
Sum of electronic and thermal Energies -1029.982027 Eh
Sum of electronic and thermal Enthalpies -1029.981083 Eh
Sum of electronic and thermal Free Energies -1030.051494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8689 -3.2657 0.0947 5.0638

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4981 -115.2756 -125.7012 1.4396 1.5241 -0.2575

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