GENERAL INFO

Title: 000245036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O4
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: -687.085427590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5411 -0.0017 3.5458 6.5784

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9954 -83.8694 -78.6246 0.0019 0.1788 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -687.085443306 Eh
Zero-point correction 0.180196 Eh
Thermal correction to Energy 0.192202 Eh
Thermal correction to Enthalpy 0.193146 Eh
Thermal correction to Gibbs Free Energy 0.142694 Eh
Sum of electronic and zero-point Energies -686.905247 Eh
Sum of electronic and thermal Energies -686.893242 Eh
Sum of electronic and thermal Enthalpies -686.892297 Eh
Sum of electronic and thermal Free Energies -686.942749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5639 -0.2657 -3.4996 6.5784

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1594 -83.8838 -78.4053 -0.3013 0.3936 0.0191

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