GENERAL INFO

Title: 000231821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12O4
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: -802.468218634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8057 -5.8095 -1.2462 7.6419

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3419 -91.8788 -98.9401 -2.8366 -0.1494 1.2954

JOB |

Energies

Energy Value Units
SCF Done: -802.468198030 Eh
Zero-point correction 0.220527 Eh
Thermal correction to Energy 0.236105 Eh
Thermal correction to Enthalpy 0.237049 Eh
Thermal correction to Gibbs Free Energy 0.176665 Eh
Sum of electronic and zero-point Energies -802.247671 Eh
Sum of electronic and thermal Energies -802.232093 Eh
Sum of electronic and thermal Enthalpies -802.231149 Eh
Sum of electronic and thermal Free Energies -802.291533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6888 6.6926 0.0532 7.6421

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2222 -91.0571 -99.1938 -3.7895 0.5988 0.8169

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