GENERAL INFO

Title: 000287065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8O4
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: -647.831746400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3749 -1.3737 0.0553 1.4250

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5318 -70.6882 -75.2627 6.4858 0.2578 0.2191

JOB |

Energies

Energy Value Units
SCF Done: -647.831747929 Eh
Zero-point correction 0.153442 Eh
Thermal correction to Energy 0.165130 Eh
Thermal correction to Enthalpy 0.166074 Eh
Thermal correction to Gibbs Free Energy 0.114085 Eh
Sum of electronic and zero-point Energies -647.678306 Eh
Sum of electronic and thermal Energies -647.666618 Eh
Sum of electronic and thermal Enthalpies -647.665674 Eh
Sum of electronic and thermal Free Energies -647.717663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3150 1.3895 0.0212 1.4249

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9261 -71.0783 -75.2614 5.9385 -0.0338 -0.0530

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