GENERAL INFO

Title: 000097795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62448
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: -613.160652448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0590 -0.0970 -2.9837 2.9859

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9324 -70.4399 -82.7650 0.5047 4.9573 3.1276

JOB |

Energies

Energy Value Units
SCF Done: -613.160632582 Eh
Zero-point correction 0.199648 Eh
Thermal correction to Energy 0.212077 Eh
Thermal correction to Enthalpy 0.213021 Eh
Thermal correction to Gibbs Free Energy 0.159186 Eh
Sum of electronic and zero-point Energies -612.960985 Eh
Sum of electronic and thermal Energies -612.948556 Eh
Sum of electronic and thermal Enthalpies -612.947612 Eh
Sum of electronic and thermal Free Energies -613.001447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0662 -2.8570 0.8665 2.9862

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3431 -79.2415 -73.4175 -5.0781 1.3144 5.8225

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