GENERAL INFO

Title: 000115274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 O 4
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: -802.476327618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6339 -0.9890 2.4683 2.7335

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4983 -89.2836 -99.5844 2.1945 -10.2446 -2.1076

JOB |

Energies

Energy Value Units
SCF Done: -802.476278650 Eh
Zero-point correction 0.221747 Eh
Thermal correction to Energy 0.236796 Eh
Thermal correction to Enthalpy 0.237740 Eh
Thermal correction to Gibbs Free Energy 0.177868 Eh
Sum of electronic and zero-point Energies -802.254532 Eh
Sum of electronic and thermal Energies -802.239483 Eh
Sum of electronic and thermal Enthalpies -802.238539 Eh
Sum of electronic and thermal Free Energies -802.298410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3432 1.4286 2.3048 2.7333

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2181 -89.4634 -101.9222 3.8796 8.6568 -0.8782

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