GENERAL INFO

Title: 000251692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154813
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: -613.121280851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4865 -3.3151 0.0005 6.4103

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0412 -56.7328 -78.5110 -1.0708 0.0010 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -613.121280147 Eh
Zero-point correction 0.197623 Eh
Thermal correction to Energy 0.211099 Eh
Thermal correction to Enthalpy 0.212043 Eh
Thermal correction to Gibbs Free Energy 0.157980 Eh
Sum of electronic and zero-point Energies -612.923658 Eh
Sum of electronic and thermal Energies -612.910181 Eh
Sum of electronic and thermal Enthalpies -612.909237 Eh
Sum of electronic and thermal Free Energies -612.963300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4317 3.4041 0.0005 6.4103

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4279 -57.2467 -78.5108 0.0487 -0.0012 0.0023

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