GENERAL INFO

Title: 000010601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 O 3
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: -458.547195870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7675 4.0728 -0.9042 4.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2559 -53.5730 -57.7839 5.4247 7.2901 -6.2812

JOB |

Energies

Energy Value Units
SCF Done: -458.547243498 Eh
Zero-point correction 0.131976 Eh
Thermal correction to Energy 0.140779 Eh
Thermal correction to Enthalpy 0.141723 Eh
Thermal correction to Gibbs Free Energy 0.097726 Eh
Sum of electronic and zero-point Energies -458.415267 Eh
Sum of electronic and thermal Energies -458.406464 Eh
Sum of electronic and thermal Enthalpies -458.405520 Eh
Sum of electronic and thermal Free Energies -458.449518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8117 -2.4302 3.3807 4.2419

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8947 -62.1796 -51.4728 -9.6379 -1.5735 -0.6911

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