GENERAL INFO

Title: 000265277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8O4
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: -685.933534650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7042 4.9026 -1.1068 5.3071

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7901 -85.8127 -84.7622 0.9000 -4.9399 -0.9631

JOB |

Energies

Energy Value Units
SCF Done: -685.933560698 Eh
Zero-point correction 0.160578 Eh
Thermal correction to Energy 0.172062 Eh
Thermal correction to Enthalpy 0.173006 Eh
Thermal correction to Gibbs Free Energy 0.122003 Eh
Sum of electronic and zero-point Energies -685.772982 Eh
Sum of electronic and thermal Energies -685.761499 Eh
Sum of electronic and thermal Enthalpies -685.760554 Eh
Sum of electronic and thermal Free Energies -685.811557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4897 -4.6308 2.1215 5.3070

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4003 -86.8013 -84.6319 1.5525 4.6199 -0.1765

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