GENERAL INFO

Title: 000273866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170263
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: -764.449732740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0459 -1.0369 -0.6777 1.6212

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2133 -85.8577 -97.8803 -1.4286 -8.3618 3.3908

JOB |

Energies

Energy Value Units
SCF Done: -764.449742104 Eh
Zero-point correction 0.216600 Eh
Thermal correction to Energy 0.230780 Eh
Thermal correction to Enthalpy 0.231724 Eh
Thermal correction to Gibbs Free Energy 0.174261 Eh
Sum of electronic and zero-point Energies -764.233142 Eh
Sum of electronic and thermal Energies -764.218962 Eh
Sum of electronic and thermal Enthalpies -764.218018 Eh
Sum of electronic and thermal Free Energies -764.275481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0966 -1.1832 -0.1623 1.6213

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0521 -88.6672 -94.7796 7.5932 -5.0263 5.5434

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