GENERAL INFO

Title: 000228741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142136
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: -613.143212810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8883 2.1871 0.9935 2.5611

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4584 -76.9610 -76.3188 2.1341 3.9406 -1.3260

JOB |

Energies

Energy Value Units
SCF Done: -613.143190156 Eh
Zero-point correction 0.199730 Eh
Thermal correction to Energy 0.212696 Eh
Thermal correction to Enthalpy 0.213640 Eh
Thermal correction to Gibbs Free Energy 0.158136 Eh
Sum of electronic and zero-point Energies -612.943461 Eh
Sum of electronic and thermal Energies -612.930494 Eh
Sum of electronic and thermal Enthalpies -612.929550 Eh
Sum of electronic and thermal Free Energies -612.985054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9491 -1.5126 1.8357 2.5610

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2779 -76.0795 -77.3003 -0.1849 -4.5996 1.3015

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