GENERAL INFO

Title: 000233148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O3
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: -611.960978672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6486 6.1228 0.0008 7.6875

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0300 -75.2712 -76.3955 -2.7530 -0.0006 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -611.960977734 Eh
Zero-point correction 0.177789 Eh
Thermal correction to Energy 0.189444 Eh
Thermal correction to Enthalpy 0.190388 Eh
Thermal correction to Gibbs Free Energy 0.140057 Eh
Sum of electronic and zero-point Energies -611.783188 Eh
Sum of electronic and thermal Energies -611.771534 Eh
Sum of electronic and thermal Enthalpies -611.770590 Eh
Sum of electronic and thermal Free Energies -611.820920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7105 -6.0752 0.0008 7.6875

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7425 -75.8731 -76.3954 -3.4737 0.0010 0.0004

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