GENERAL INFO

Title: 000148724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -839.511511174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7616 1.6557 -1.9998 7.2430

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2422 -82.3185 -98.9487 -15.9610 -5.3331 -3.2686

JOB |

Energies

Energy Value Units
SCF Done: -839.511510359 Eh
Zero-point correction 0.217927 Eh
Thermal correction to Energy 0.234346 Eh
Thermal correction to Enthalpy 0.235290 Eh
Thermal correction to Gibbs Free Energy 0.174155 Eh
Sum of electronic and zero-point Energies -839.293583 Eh
Sum of electronic and thermal Energies -839.277164 Eh
Sum of electronic and thermal Enthalpies -839.276220 Eh
Sum of electronic and thermal Free Energies -839.337355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0172 -1.0640 1.4445 7.2429

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5394 -79.2205 -100.3977 12.1963 6.6400 -2.6551

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