GENERAL INFO

Title: 000232591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O3
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: -613.136725634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2642 -1.7551 1.4449 2.2886

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6329 -80.7901 -74.4424 -8.7192 6.8339 3.3149

JOB |

Energies

Energy Value Units
SCF Done: -613.136712366 Eh
Zero-point correction 0.199248 Eh
Thermal correction to Energy 0.211579 Eh
Thermal correction to Enthalpy 0.212523 Eh
Thermal correction to Gibbs Free Energy 0.160144 Eh
Sum of electronic and zero-point Energies -612.937465 Eh
Sum of electronic and thermal Energies -612.925133 Eh
Sum of electronic and thermal Enthalpies -612.924189 Eh
Sum of electronic and thermal Free Energies -612.976568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3795 1.7561 1.4169 2.2881

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7011 -79.6407 -74.3803 -9.1329 -6.6633 -2.7705

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