GENERAL INFO

Title: 000191120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -610.767668405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3943 -1.6893 -0.9356 2.3818

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1528 -60.5743 -74.1918 7.4098 1.6968 -0.8671

JOB |

Energies

Energy Value Units
SCF Done: -610.767678854 Eh
Zero-point correction 0.156434 Eh
Thermal correction to Energy 0.166945 Eh
Thermal correction to Enthalpy 0.167890 Eh
Thermal correction to Gibbs Free Energy 0.119984 Eh
Sum of electronic and zero-point Energies -610.611245 Eh
Sum of electronic and thermal Energies -610.600734 Eh
Sum of electronic and thermal Enthalpies -610.599789 Eh
Sum of electronic and thermal Free Energies -610.647694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3089 -1.7086 1.0199 2.3817

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4639 -61.2135 -74.3093 -8.9188 2.8459 0.8334

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