GENERAL INFO

Title: 000266792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O6
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: -956.295440514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5469 -2.0667 0.9080 3.4033

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6499 -99.7162 -127.9728 -23.2003 -6.8139 1.0528

JOB |

Energies

Energy Value Units
SCF Done: -956.295448538 Eh
Zero-point correction 0.296112 Eh
Thermal correction to Energy 0.315464 Eh
Thermal correction to Enthalpy 0.316408 Eh
Thermal correction to Gibbs Free Energy 0.248306 Eh
Sum of electronic and zero-point Energies -955.999337 Eh
Sum of electronic and thermal Energies -955.979985 Eh
Sum of electronic and thermal Enthalpies -955.979041 Eh
Sum of electronic and thermal Free Energies -956.047142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5442 1.7879 -1.3848 3.4040

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7716 -102.5140 -126.2629 23.9601 -0.3823 -7.5093

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