GENERAL INFO

Title: 000156988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 O 5
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: -877.563179064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5906 1.0399 -3.4127 3.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7773 -118.4477 -99.3579 -25.9935 6.1775 7.7349

JOB |

Energies

Energy Value Units
SCF Done: -877.563169119 Eh
Zero-point correction 0.223419 Eh
Thermal correction to Energy 0.239690 Eh
Thermal correction to Enthalpy 0.240635 Eh
Thermal correction to Gibbs Free Energy 0.176148 Eh
Sum of electronic and zero-point Energies -877.339750 Eh
Sum of electronic and thermal Energies -877.323479 Eh
Sum of electronic and thermal Enthalpies -877.322534 Eh
Sum of electronic and thermal Free Energies -877.387021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7503 1.6102 -3.1496 3.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0484 -118.5642 -97.8431 -28.1836 2.1969 3.1941

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