GENERAL INFO

Title: 000000660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 O 2
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: -497.577012393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2504 3.3531 -0.7557 4.7307

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7734 -58.7018 -64.9849 -8.9892 1.2615 0.9464

JOB |

Energies

Energy Value Units
SCF Done: -497.577013560 Eh
Zero-point correction 0.147117 Eh
Thermal correction to Energy 0.155584 Eh
Thermal correction to Enthalpy 0.156528 Eh
Thermal correction to Gibbs Free Energy 0.113557 Eh
Sum of electronic and zero-point Energies -497.429896 Eh
Sum of electronic and thermal Energies -497.421430 Eh
Sum of electronic and thermal Enthalpies -497.420486 Eh
Sum of electronic and thermal Free Energies -497.463457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2178 3.3818 0.7671 4.7307

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2587 -59.0344 -64.9977 8.9820 1.2333 -1.0264

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