GENERAL INFO

Title: 000072605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -613.118506492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3856 -7.4101 -1.7481 7.7386

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2233 -80.0002 -79.4720 -13.5668 -3.9281 -0.3905

JOB |

Energies

Energy Value Units
SCF Done: -613.118526326 Eh
Zero-point correction 0.197608 Eh
Thermal correction to Energy 0.210836 Eh
Thermal correction to Enthalpy 0.211780 Eh
Thermal correction to Gibbs Free Energy 0.157712 Eh
Sum of electronic and zero-point Energies -612.920918 Eh
Sum of electronic and thermal Energies -612.907690 Eh
Sum of electronic and thermal Enthalpies -612.906746 Eh
Sum of electronic and thermal Free Energies -612.960814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1254 -7.6561 -0.0218 7.7384

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3366 -80.9963 -79.3495 -13.8806 -0.0360 -0.0083

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