GENERAL INFO

Title: 000061166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -535.830162954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7049 0.8549 -1.5690 2.4697

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5077 -64.4825 -64.1401 -4.6705 2.3086 3.9399

JOB |

Energies

Energy Value Units
SCF Done: -535.830180339 Eh
Zero-point correction 0.164608 Eh
Thermal correction to Energy 0.175957 Eh
Thermal correction to Enthalpy 0.176901 Eh
Thermal correction to Gibbs Free Energy 0.123512 Eh
Sum of electronic and zero-point Energies -535.665572 Eh
Sum of electronic and thermal Energies -535.654224 Eh
Sum of electronic and thermal Enthalpies -535.653280 Eh
Sum of electronic and thermal Free Energies -535.706668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6737 -1.0762 1.4633 2.4699

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9404 -65.6407 -63.0362 4.6681 -1.2775 3.8071

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