GENERAL INFO

Title: 000128356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66120
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: -877.635738201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3404 3.3634 -1.3305 3.8574

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3507 -111.1544 -106.2599 5.1066 -4.5161 -8.2660

JOB |

Energies

Energy Value Units
SCF Done: -877.635738698 Eh
Zero-point correction 0.225572 Eh
Thermal correction to Energy 0.241828 Eh
Thermal correction to Enthalpy 0.242772 Eh
Thermal correction to Gibbs Free Energy 0.179281 Eh
Sum of electronic and zero-point Energies -877.410166 Eh
Sum of electronic and thermal Energies -877.393911 Eh
Sum of electronic and thermal Enthalpies -877.392967 Eh
Sum of electronic and thermal Free Energies -877.456458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2178 -3.4664 -1.1755 3.8576

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5272 -110.4270 -107.3734 4.6361 3.8409 8.3259

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