GENERAL INFO

Title: 000223005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12O4
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: -764.309044183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4624 -2.1876 -0.3399 3.3113

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6267 -84.4364 -91.4975 -11.1961 -5.9912 0.4403

JOB |

Energies

Energy Value Units
SCF Done: -764.309047740 Eh
Zero-point correction 0.211030 Eh
Thermal correction to Energy 0.228162 Eh
Thermal correction to Enthalpy 0.229106 Eh
Thermal correction to Gibbs Free Energy 0.163930 Eh
Sum of electronic and zero-point Energies -764.098017 Eh
Sum of electronic and thermal Energies -764.080886 Eh
Sum of electronic and thermal Enthalpies -764.079941 Eh
Sum of electronic and thermal Free Energies -764.145118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5152 -2.1416 -0.2292 3.3114

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8485 -83.7706 -91.7057 -11.4503 -5.3247 -0.2247

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