GENERAL INFO

Title: 000230393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O8
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1068.62620813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0004 0.0004 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4211 -113.3273 -120.9801 6.1330 -6.5373 -3.7619

JOB |

Energies

Energy Value Units
SCF Done: -1068.62628961 Eh
Zero-point correction 0.294249 Eh
Thermal correction to Energy 0.317399 Eh
Thermal correction to Enthalpy 0.318343 Eh
Thermal correction to Gibbs Free Energy 0.240317 Eh
Sum of electronic and zero-point Energies -1068.332041 Eh
Sum of electronic and thermal Energies -1068.308891 Eh
Sum of electronic and thermal Enthalpies -1068.307946 Eh
Sum of electronic and thermal Free Energies -1068.385973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.0001 -0.0004 0.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2844 -106.6158 -121.8240 -1.7459 2.7836 -6.0500

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