GENERAL INFO

Title: 000201887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121540
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: -613.193475203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2603 -1.8799 0.1072 1.9009

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9586 -78.1185 -79.5379 0.0096 0.1593 -0.0099

JOB |

Energies

Energy Value Units
SCF Done: -613.193470915 Eh
Zero-point correction 0.199605 Eh
Thermal correction to Energy 0.212127 Eh
Thermal correction to Enthalpy 0.213072 Eh
Thermal correction to Gibbs Free Energy 0.160326 Eh
Sum of electronic and zero-point Energies -612.993866 Eh
Sum of electronic and thermal Energies -612.981343 Eh
Sum of electronic and thermal Enthalpies -612.980399 Eh
Sum of electronic and thermal Free Energies -613.033145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2875 1.8791 0.0017 1.9010

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9306 -77.9316 -79.5358 -0.0908 -0.0052 0.0016

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