GENERAL INFO

Title: 000013658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -573.904924795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8901 0.9712 1.9802 2.3783

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4785 -63.0575 -76.6001 1.1607 5.4472 0.7087

JOB |

Energies

Energy Value Units
SCF Done: -573.904918863 Eh
Zero-point correction 0.171220 Eh
Thermal correction to Energy 0.182570 Eh
Thermal correction to Enthalpy 0.183515 Eh
Thermal correction to Gibbs Free Energy 0.132627 Eh
Sum of electronic and zero-point Energies -573.733699 Eh
Sum of electronic and thermal Energies -573.722348 Eh
Sum of electronic and thermal Enthalpies -573.721404 Eh
Sum of electronic and thermal Free Energies -573.772292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8405 1.2242 -1.8579 2.3784

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5636 -62.4516 -77.2313 -1.9653 4.5652 -0.0624

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