GENERAL INFO

Title: 000078429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53103
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: -497.577737480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4427 -4.5734 -0.7021 5.7673

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4365 -61.0242 -64.8035 10.2242 1.1524 -1.3268

JOB |

Energies

Energy Value Units
SCF Done: -497.577703112 Eh
Zero-point correction 0.147663 Eh
Thermal correction to Energy 0.156044 Eh
Thermal correction to Enthalpy 0.156989 Eh
Thermal correction to Gibbs Free Energy 0.114289 Eh
Sum of electronic and zero-point Energies -497.430040 Eh
Sum of electronic and thermal Energies -497.421659 Eh
Sum of electronic and thermal Enthalpies -497.420715 Eh
Sum of electronic and thermal Free Energies -497.463414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2443 -4.7085 0.7519 5.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1849 -62.1510 -64.8462 -10.1387 1.1405 1.4700

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