GENERAL INFO

Title: 000194664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -724.810184585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6876 3.1528 -0.6016 3.2825

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8192 -82.6565 -96.7978 -0.4108 6.0102 -2.5765

JOB |

Energies

Energy Value Units
SCF Done: -724.810198200 Eh
Zero-point correction 0.167444 Eh
Thermal correction to Energy 0.182255 Eh
Thermal correction to Enthalpy 0.183199 Eh
Thermal correction to Gibbs Free Energy 0.123569 Eh
Sum of electronic and zero-point Energies -724.642755 Eh
Sum of electronic and thermal Energies -724.627943 Eh
Sum of electronic and thermal Enthalpies -724.626999 Eh
Sum of electronic and thermal Free Energies -724.686630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6666 3.1784 -0.4773 3.2825

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0295 -82.0618 -97.7021 -0.4750 3.7501 -1.6725

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