GENERAL INFO

Title: 000262247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O5
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: -762.255485319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5166 2.3142 1.4065 2.7569

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8444 -81.9116 -86.8307 6.4145 -7.7434 -1.9577

JOB |

Energies

Energy Value Units
SCF Done: -762.255492024 Eh
Zero-point correction 0.183501 Eh
Thermal correction to Energy 0.198410 Eh
Thermal correction to Enthalpy 0.199354 Eh
Thermal correction to Gibbs Free Energy 0.140010 Eh
Sum of electronic and zero-point Energies -762.071991 Eh
Sum of electronic and thermal Energies -762.057082 Eh
Sum of electronic and thermal Enthalpies -762.056138 Eh
Sum of electronic and thermal Free Energies -762.115482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3345 2.2256 1.5926 2.7571

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6691 -80.5656 -88.1147 6.9587 -6.9103 -1.4395

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