GENERAL INFO

Title: 000154319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -726.227424144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4104 0.6985 -4.9359 5.0019

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8830 -84.8433 -92.0349 0.6267 -7.8983 -5.2256

JOB |

Energies

Energy Value Units
SCF Done: -726.227455059 Eh
Zero-point correction 0.207464 Eh
Thermal correction to Energy 0.221407 Eh
Thermal correction to Enthalpy 0.222351 Eh
Thermal correction to Gibbs Free Energy 0.166465 Eh
Sum of electronic and zero-point Energies -726.019992 Eh
Sum of electronic and thermal Energies -726.006048 Eh
Sum of electronic and thermal Enthalpies -726.005104 Eh
Sum of electronic and thermal Free Energies -726.060990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3233 1.1518 -4.8565 5.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5273 -83.7181 -94.1475 2.1027 -6.1117 -4.6859

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