GENERAL INFO

Title: 000174073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 O 5
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: -762.270861539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6006 -1.4946 -0.1120 2.1928

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0561 -100.2933 -83.9377 4.8807 -0.2218 0.0582

JOB |

Energies

Energy Value Units
SCF Done: -762.270848047 Eh
Zero-point correction 0.185372 Eh
Thermal correction to Energy 0.199835 Eh
Thermal correction to Enthalpy 0.200779 Eh
Thermal correction to Gibbs Free Energy 0.141141 Eh
Sum of electronic and zero-point Energies -762.085476 Eh
Sum of electronic and thermal Energies -762.071013 Eh
Sum of electronic and thermal Enthalpies -762.070069 Eh
Sum of electronic and thermal Free Energies -762.129707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5695 1.5270 0.1151 2.1928

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2279 -100.3846 -83.9409 -4.2267 0.0832 -0.0331

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