GENERAL INFO

Title: 000249648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153184
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: -802.478027940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5603 -0.3392 -2.3367 3.4828

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9719 -77.0331 -109.2042 0.0331 6.1806 2.6950

JOB |

Energies

Energy Value Units
SCF Done: -802.478031845 Eh
Zero-point correction 0.219743 Eh
Thermal correction to Energy 0.234876 Eh
Thermal correction to Enthalpy 0.235821 Eh
Thermal correction to Gibbs Free Energy 0.177466 Eh
Sum of electronic and zero-point Energies -802.258289 Eh
Sum of electronic and thermal Energies -802.243155 Eh
Sum of electronic and thermal Enthalpies -802.242211 Eh
Sum of electronic and thermal Free Energies -802.300566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5205 0.3371 -2.3800 3.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9115 -76.9791 -109.6753 -0.0385 -5.4020 -2.5508

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