GENERAL INFO

Title: 000070643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -572.666819085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2607 3.3996 1.0539 8.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8329 -64.2206 -70.3692 3.6272 -3.0361 0.7415

JOB |

Energies

Energy Value Units
SCF Done: -572.666822182 Eh
Zero-point correction 0.147548 Eh
Thermal correction to Energy 0.158789 Eh
Thermal correction to Enthalpy 0.159733 Eh
Thermal correction to Gibbs Free Energy 0.109246 Eh
Sum of electronic and zero-point Energies -572.519274 Eh
Sum of electronic and thermal Energies -572.508033 Eh
Sum of electronic and thermal Enthalpies -572.507089 Eh
Sum of electronic and thermal Free Energies -572.557576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3533 -3.2652 0.8092 8.0863

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9275 -64.5593 -70.5845 3.5452 3.7328 -0.1708

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