GENERAL INFO

Title: 000082224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 O 3
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: -536.974611806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6421 -0.1053 2.2216 2.7646

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0169 -59.9803 -65.5731 -8.2416 -2.4420 -0.6401

JOB |

Energies

Energy Value Units
SCF Done: -536.974610563 Eh
Zero-point correction 0.184328 Eh
Thermal correction to Energy 0.197211 Eh
Thermal correction to Enthalpy 0.198156 Eh
Thermal correction to Gibbs Free Energy 0.142059 Eh
Sum of electronic and zero-point Energies -536.790282 Eh
Sum of electronic and thermal Energies -536.777399 Eh
Sum of electronic and thermal Enthalpies -536.776455 Eh
Sum of electronic and thermal Free Energies -536.832552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6421 0.0377 -2.2237 2.7646

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0710 -60.1848 -65.4822 8.3464 -2.0548 0.9346

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