GENERAL INFO

Title: 000081784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52734
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: -613.147538564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0223 -0.9557 0.1244 2.2402

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5404 -72.6479 -78.8765 -6.7838 -1.6345 -0.0876

JOB |

Energies

Energy Value Units
SCF Done: -613.147534298 Eh
Zero-point correction 0.199083 Eh
Thermal correction to Energy 0.212114 Eh
Thermal correction to Enthalpy 0.213058 Eh
Thermal correction to Gibbs Free Energy 0.158062 Eh
Sum of electronic and zero-point Energies -612.948451 Eh
Sum of electronic and thermal Energies -612.935420 Eh
Sum of electronic and thermal Enthalpies -612.934476 Eh
Sum of electronic and thermal Free Energies -612.989472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9863 1.0241 0.1548 2.2402

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7347 -73.0539 -78.8509 -6.0252 1.4442 0.4419

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